2-(7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile

• ChemBase ID: 255717
• Molecular Formular: C10H6ClN3O
• Molecular Mass: 219.62714
• Monoisotopic Mass: 219.01993951
• SMILES: c1(=O)c2c(nc([nH]1)CC#N)cc(cc2)Cl
• Canonical SMILES: N#CCc1nc2cc(Cl)ccc2c(=O)[nH]1
• InChI: InChI=1S/C10H6ClN3O/c11-6-1-2-7-8(5-6)13-9(3-4-12)14-10(7)15/h1-2,5H,3H2,(H,13,14,15)
• InChIKey: NTTISJGNVJAMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(7-chloro-4-oxo-3H-quinazolin-2-yl)acetonitrile
• Synonyms: (7-chloro-4-oxo-3,4-dihydroquinazolin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD09041909
• PubChem SID: 164311627
• PubChem CID: 12026130

CALCULATED PROPERTIES

• Acid pKa: 9.487628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3275684
• LogD (pH = 7.4): 1.3244056
• Log P: 1.3276625
• Molar Refractivity: 57.5181 cm^3
• Polarizability: 20.455212 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): 0.454

Product Information

• Purity: 95%