6,6-dimethyl-2-phenyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazol-4-one

• ChemBase ID: 60771
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: c12nc([nH]c1CC(CC2=O)(C)C)c1ccccc1
• Canonical SMILES: O=C1CC(C)(C)Cc2c1nc([nH]2)c1ccccc1
• InChI: InChI=1S/C15H16N2O/c1-15(2)8-11-13(12(18)9-15)17-14(16-11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,16,17)
• InChIKey: WCOSXRWCGAWZNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-2-phenyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazol-4-one
• IUPAC Traditional name: 6,6-dimethyl-2-phenyl-5,7-dihydro-1H-1,3-benzodiazol-4-one
• Synonyms: 6,6-Dimethyl-2-phenyl-1,5,6,7-tetrahydro-4H-benzimidazol-4-one; 6,6-dimethyl-2-phenyl-6,7-dihydro-1H-benzo[d]imidazol-4(5H)-one

Database IDs

• MDL Number: MFCD09766443
• PubChem SID: 162026512
• PubChem CID: 12706500

CALCULATED PROPERTIES

• Acid pKa: 9.790273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9082894
• LogD (pH = 7.4): 2.9226801
• Log P: 2.9244351
• Molar Refractivity: 81.0663 cm^3
• Polarizability: 27.802042 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

InterBioScreen - BB_SC-9013

Tautomers