3-hydroxy-4-[(2-methyl-4-nitrophenyl)azo]-N-(o-tolyl)naphthalene-2-carboxamide (CHEM045387)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:12:25 UTC
Update Date2016-11-09 01:23:20 UTC
Accession NumberCHEM045387
Identification
Common Name3-hydroxy-4-[(2-methyl-4-nitrophenyl)azo]-N-(o-tolyl)naphthalene-2-carboxamide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4Z)-4-[2-(2-Methyl-4-nitrophenyl)hydrazin-1-ylidene]-N-(2-methylphenyl)-3-oxo-3,4-dihydronaphthalene-2-carboximidateGenerator
Chemical FormulaC25H20N4O4
Average Molecular Mass440.459 g/mol
Monoisotopic Mass440.148 g/mol
CAS Registry Number6410-32-8
IUPAC Name(4Z)-4-[2-(2-methyl-4-nitrophenyl)hydrazin-1-ylidene]-N-(2-methylphenyl)-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid
Traditional Name(4Z)-4-[2-(2-methyl-4-nitrophenyl)hydrazin-1-ylidene]-N-(2-methylphenyl)-3-oxonaphthalene-2-carboximidic acid
SMILESCC1=CC(=CC=C1N\N=C1/C(=O)C(=CC2=CC=CC=C12)C(O)=NC1=CC=CC=C1C)N(=O)=O
InChI IdentifierInChI=1S/C25H20N4O4/c1-15-7-3-6-10-21(15)26-25(31)20-14-17-8-4-5-9-19(17)23(24(20)30)28-27-22-12-11-18(29(32)33)13-16(22)2/h3-14,27H,1-2H3,(H,26,31)/b28-23-
InChI KeyDNOBQSKPOIGIIX-NFFVHWSESA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxylic acids and derivatives
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid or derivatives
  • Nitrotoluene
  • Anilide
  • Nitrobenzene
  • Nitroaromatic compound
  • N-arylamide
  • Phenylhydrazine
  • Toluene
  • Monocyclic benzene moiety
  • Organic nitro compound
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • C-nitro compound
  • Ketone
  • Carboxamide group
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Hydrazone
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic zwitterion
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.00093 g/LALOGPS
logP5.01ALOGPS
logP6.75ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)4.18ChemAxon
pKa (Strongest Basic)2.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.87 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity130.42 m³·mol⁻¹ChemAxon
Polarizability46.78 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0300900000-38f433b33bb83328509aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0690000000-ca21490654902d86750eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdl-4910000000-747ec3ed8283ce2fa9f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0120900000-0f84adc4a2ed4a3d59b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0832900000-002c0da2a9e79176f960Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zgi-0910000000-b49c44b6fe6a1469ce24Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID9575911
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available