1-phenyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 293067
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: O=c1n(c2ccccc2)c2ccccc2[nH]1
• Canonical SMILES: O=c1[nH]c2c(n1c1ccccc1)cccc2
• InChI: InChI=1S/C13H10N2O/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h1-9H,(H,14,16)
• InChIKey: OLMPQQPQSTVRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-phenyl-3H-1,3-benzodiazol-2-one
• Synonyms: 1-Phenyl-1H-benzo[d]imidazol-2(3H)-one

Database IDs

• CAS Number: 14813-85-5
• MDL Number: MFCD01658803
• PubChem SID: 180678598
• PubChem CID: 84657

CALCULATED PROPERTIES

• Acid pKa: 12.692561
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8483672
• LogD (pH = 7.4): 2.848365
• Log P: 2.8483672
• Molar Refractivity: 62.8883 cm^3
• Polarizability: 23.33657 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%