4-amino-5,6-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 308180
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c12c([nH]c(=O)[nH]1)cc(c(c2N)C)C
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc(c(c2N)C)C
• InChI: InChI=1S/C9H11N3O/c1-4-3-6-8(7(10)5(4)2)12-9(13)11-6/h3H,10H2,1-2H3,(H2,11,12,13)
• InChIKey: DGQVAHDCDCCGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5,6-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 4-amino-5,6-dimethyl-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 4-amino-5,6-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

Database IDs

• CAS Number: 954848-91-0
• MDL Number: MFCD20502620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.3422422
• LogD (pH = 7.4): 1.3433111
• Log P: 1.3433262
• Molar Refractivity: 54.7776 cm^3
• Polarizability: 18.439142 Å^3
• Polar Surface Area: 67.15 Å^2