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

• ChemBase ID: 248128
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c12c([nH]cn2)CC(CC1=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)Cc2c1nc[nH]2
• InChI: InChI=1S/C9H12N2O/c1-9(2)3-6-8(7(12)4-9)11-5-10-6/h5H,3-4H2,1-2H3,(H,10,11)
• InChIKey: SXZWPAQERHHKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazol-4-one
• IUPAC Traditional name: 6,6-dimethyl-5,7-dihydro-1H-1,3-benzodiazol-4-one
• Synonyms: 6,6-dimethyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazol-4-one

Database IDs

• MDL Number: MFCD13811554
• PubChem SID: 164304038
• PubChem CID: 12485778

CALCULATED PROPERTIES

• Acid pKa: 10.460418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.83839494
• LogD (pH = 7.4): 0.89848596
• Log P: 0.8996649
• Molar Refractivity: 45.9647 cm^3
• Polarizability: 17.526007 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.194

Product Information

• Purity: 95%