3-(2-methoxy-4-nitrophenyl)-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 128626
• Molecular Formular: C16H13N3O4
• Molecular Mass: 311.29212
• Monoisotopic Mass: 311.09060591
• SMILES: O=c1c2ccccc2nc(n1c1c(OC)cc([N+](=O)[O-])cc1)C
• Canonical SMILES: COc1cc(ccc1n1c(C)nc2c(c1=O)cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C16H13N3O4/c1-10-17-13-6-4-3-5-12(13)16(20)18(10)14-8-7-11(19(21)22)9-15(14)23-2/h3-9H,1-2H3
• InChIKey: RZHHDMJWDYJXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-4-nitrophenyl)-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: nitromethaqualone
• Synonyms: Nitromethaqualone

Database IDs

• CAS Number: 340-52-3
• PubChem SID: 162222933
• PubChem CID: 63339
• Chemspider ID: 57006
• Wikipedia Title: Nitromethaqualone

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.437388
• LogD (pH = 7.4): 2.437388
• Log P: 2.437388
• Molar Refractivity: 85.8521 cm^3
• Polarizability: 31.012436 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true