5-(aminomethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 306632
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CN
• Canonical SMILES: NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C8H9N3O/c9-4-5-1-2-6-7(3-5)11-8(12)10-6/h1-3H,4,9H2,(H2,10,11,12)
• InChIKey: YNXIDSJGHTXVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(aminomethyl)-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-(aminomethyl)-1,3-dihydro-2H-benzimidazol-2-one

Database IDs

• CAS Number: 797809-19-9
• MDL Number: MFCD04141599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.7040489
• LogD (pH = 7.4): -1.6752231
• Log P: 0.27117777
• Molar Refractivity: 48.4682 cm^3
• Polarizability: 17.126415 Å^3
• Polar Surface Area: 67.15 Å^2