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

• ChemBase ID: 309688
• Molecular Formular: C7H6ClN3O
• Molecular Mass: 183.59504
• Monoisotopic Mass: 183.01993951
• SMILES: c1(=O)[nH]c2c([nH]1)cc(c(c2)Cl)N
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc(c(c2)Cl)N
• InChI: InChI=1S/C7H6ClN3O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,9H2,(H2,10,11,12)
• InChIKey: RJDOWRYORIVSKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60713-77-1
• MDL Number: MFCD18447686

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.9204114
• LogD (pH = 7.4): 0.9205252
• Log P: 0.92052805
• Molar Refractivity: 49.5 cm^3
• Polarizability: 16.853893 Å^3
• Polar Surface Area: 67.15 Å^2