2-(6-bromo-4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile

• ChemBase ID: 255690
• Molecular Formular: C10H6BrN3O
• Molecular Mass: 264.07814
• Monoisotopic Mass: 262.96942383
• SMILES: c1(=O)c2c(nc([nH]1)CC#N)ccc(c2)Br
• Canonical SMILES: N#CCc1nc2ccc(cc2c(=O)[nH]1)Br
• InChI: InChI=1S/C10H6BrN3O/c11-6-1-2-8-7(5-6)10(15)14-9(13-8)3-4-12/h1-2,5H,3H2,(H,13,14,15)
• InChIKey: SGSPRKJTAXCQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(6-bromo-4-oxo-3H-quinazolin-2-yl)acetonitrile
• Synonyms: (6-bromo-4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD05863203
• PubChem SID: 164311600
• PubChem CID: 1415885

CALCULATED PROPERTIES

• Acid pKa: 9.466992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.492071
• LogD (pH = 7.4): 1.488988
• Log P: 1.4923705
• Molar Refractivity: 60.3361 cm^3
• Polarizability: 21.45161 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.604

Product Information

• Purity: 95%