1-(4-Methoxyphenyl)-2-nitroethylene (CHEM026959)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:23:58 UTC
Update Date2016-11-09 01:18:22 UTC
Accession NumberCHEM026959
Identification
Common Name1-(4-Methoxyphenyl)-2-nitroethylene
ClassSmall Molecule
Description1-(4-Methoxyphenyl)-2-nitroethylene is used for the control of rice blast diseas
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
-(2-Nitrovinyl)anisoleHMDB
-(4-Methoxyphenyl)-2-nitroetheneHMDB
-Methoxy-4-(2-nitrovinyl)benzeneHMDB
-Methoxy-b-nitrostyreneHMDB
-Methoxy-W-nitrostyreneHMDB
1-(4-Methoxyphenyl)-2-nitroetheneHMDB
1-Methoxy-4-(2-nitroethenyl)-benzeneHMDB
1-Methoxy-4-(2-nitrovinyl)benzeneHMDB
1-Methoxy-4-[(e)-2-nitroethenyl]benzeneHMDB
2'-Nitro vinyl anisoleHMDB
4-(2-Nitrovinyl)anisoleHMDB
4-Methoxy-b-nitrostyreneHMDB
4-Methoxy-laquo omegaraquo -nitrostyreneHMDB
4-Methoxy-W-nitrostyreneHMDB
AnisylidenenitromethaneHMDB
Ethene,-1-(4-methoxyphenyl)-2-nitroHMDB
p-(2-Nitrovinyl)-anisoleHMDB
p-(2-Nitrovinyl)-nisoleHMDB
p-(2-Nitrovinyl)anisoleHMDB
p-Methoxy-b-nitrostyreneHMDB
trans-4-Methoxy-beta-nitrostyreneHMDB
trans-4-Methyl-beta-nitrostyreneHMDB
4-Methoxy-beta-nitrostyreneHMDB
T4MeN compoundHMDB
4-Methyl-beta-nitrostyreneHMDB
T4MN CompoundHMDB
Chemical FormulaC9H9NO3
Average Molecular Mass179.173 g/mol
Monoisotopic Mass179.058 g/mol
CAS Registry Number3179-10-0
IUPAC Name1-methoxy-4-[(E)-2-nitroethenyl]benzene
Traditional Name4-methoxy-B-nitrostyrene
SMILESCOC1=CC=C(\C=C\N(=O)=O)C=C1
InChI IdentifierInChI=1S/C9H9NO3/c1-13-9-4-2-8(3-5-9)6-7-10(11)12/h2-7H,1H3/b7-6+
InChI KeyJKQUXSHVQGBODD-VOTSOKGWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Styrene
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • C-nitro compound
  • Organic nitro compound
  • Ether
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.084 g/LALOGPS
logP2.25ALOGPS
logP1.97ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.05 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.51 m³·mol⁻¹ChemAxon
Polarizability17.72 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01si-0900000000-d21811240dc912b7ebe1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-d2c1915d3835578dbb04Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0900000000-944c4381e6a9ce4966b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kou-0900000000-e06d90c4cb831e63b790Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-298190dadaca02d166f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-db09a2d9d0264608088bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-4900000000-97d50821ca71402cbf63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-f7139a1e768d1e55c0daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-7900000000-12a183129706ea042ab2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9100000000-4dfba43304ac4a0efb25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-904131a9fd847f721e45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-ba59201c8598c8309340Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9300000000-4ac6915ab5c33c3c1123Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032595
FooDB IDFDB010532
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID608130
ChEBI IDNot Available
PubChem Compound ID697963
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.