2-(chloromethyl)-5,5-dimethyl-3H,4H,5H,6H-benzo[h]quinazolin-4-one

• ChemBase ID: 122498
• Molecular Formular: C15H15ClN2O
• Molecular Mass: 274.7454
• Monoisotopic Mass: 274.08729079
• SMILES: c12c(nc([nH]c1=O)CCl)c1c(CC2(C)C)cccc1
• Canonical SMILES: ClCc1nc2c3ccccc3CC(c2c(=O)[nH]1)(C)C
• InChI: InChI=1S/C15H15ClN2O/c1-15(2)7-9-5-3-4-6-10(9)13-12(15)14(19)18-11(8-16)17-13/h3-6H,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: YMHSYAMTORFTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5,5-dimethyl-3H,4H,5H,6H-benzo[h]quinazolin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-5,5-dimethyl-3H,6H-benzo[h]quinazolin-4-one
• Synonyms: 2-(chloromethyl)-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one

Database IDs

• PubChem SID: 162216851
• PubChem CID: 16394967

CALCULATED PROPERTIES

• Acid pKa: 10.206896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3584669
• LogD (pH = 7.4): 2.3578768
• Log P: 2.3584766
• Molar Refractivity: 76.4058 cm^3
• Polarizability: 28.944668 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true