5-benzoyl-1H-1,3-benzodiazole

• ChemBase ID: 292077
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: O=C(c1ccc2[nH]cnc2c1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)c1ccccc1
• InChI: InChI=1S/C14H10N2O/c17-14(10-4-2-1-3-5-10)11-6-7-12-13(8-11)16-9-15-12/h1-9H,(H,15,16)
• InChIKey: CGVCBANYMPJILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-benzoyl-1H-1,3-benzodiazole
• Synonyms: (1H-Benzo[d]imidazol-5-yl)(phenyl)methanone

Database IDs

• CAS Number: 82326-53-2
• MDL Number: MFCD02575734
• PubChem SID: 180677608
• PubChem CID: 648179

CALCULATED PROPERTIES

• Acid pKa: 11.704435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.630825
• LogD (pH = 7.4): 2.7175753
• Log P: 2.718857
• Molar Refractivity: 65.544 cm^3
• Polarizability: 26.348171 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%