Acetamide, 2-cyano-2-[2,3-dihydro-3-(tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1H-isoindol-1-ylidene]-N-methyl- (CHEM014968)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:39:58 UTC
Update Date2026-04-17 19:03:52 UTC
Accession NumberCHEM014968
Identification
Common NameAcetamide, 2-cyano-2-[2,3-dihydro-3-(tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene)-1H-isoindol-1-ylidene]-N-methyl-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Cyano-2-[(1Z)-3-(4,6-dihydroxy-2-oxo-2,5-dihydropyrimidin-5-ylidene)-2,3-dihydro-1H-isoindol-1-ylidene]-N-methylethanimidateGenerator
Chemical FormulaC16H11N5O4
Average Molecular Mass337.295 g/mol
Monoisotopic Mass337.081 g/mol
CAS Registry Number76199-85-4
IUPAC Name2-cyano-2-[(1Z)-3-(4,6-dihydroxy-2-oxo-2,5-dihydropyrimidin-5-ylidene)-2,3-dihydro-1H-isoindol-1-ylidene]-N-methylethanimidic acid
Traditional Name2-cyano-2-[(1Z)-3-(4,6-dihydroxy-2-oxopyrimidin-5-ylidene)-2H-isoindol-1-ylidene]-N-methylethanimidic acid
SMILESCN=C(O)C(\C#N)=C1/NC(C2=CC=CC=C12)=C1C(O)=NC(=O)N=C1O
InChI IdentifierInChI=1S/C16H11N5O4/c1-18-13(22)9(6-17)11-7-4-2-3-5-8(7)12(19-11)10-14(23)20-16(25)21-15(10)24/h2-5,19H,1H3,(H,18,22)(H2,20,21,23,24,25)/b11-9-
InChI KeyACUPDOXCXXCPIX-LUAWRHEFSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoindoles and derivatives
Sub ClassIsoindoles
Direct ParentIsoindoles
Alternative Parents
Substituents
  • Isoindole
  • Barbiturate
  • Ureide
  • Pyrimidone
  • N-acyl urea
  • Benzenoid
  • Pyrimidine
  • 1,3-diazinane
  • Heteroaromatic compound
  • Vinylogous amide
  • Pyrrole
  • Dicarboximide
  • Urea
  • Secondary carboxylic acid amide
  • Carbonic acid derivative
  • Carboxamide group
  • Azacycle
  • Nitrile
  • Carbonitrile
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.067 g/LALOGPS
logP1.08ALOGPS
logP-2.1ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)1.27ChemAxon
pKa (Strongest Basic)4.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area150.66 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity88.02 m³·mol⁻¹ChemAxon
Polarizability32.14 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-03ffbcf44180eadc3a32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01di-0093000000-583f0a82094fbae42a8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvl-0940000000-f3586fcee44c8e454162Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004v-9422000000-88de6c6032eb6e2c17a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9050000000-91d0cd0913120667b1b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9150000000-5694f2188e2b5c20c0f2Spectrum
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 ID5489883
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available