4-chloro-3-oxo-2-(4-oxo-3,4-dihydroquinazolin-2-yl)butanenitrile

• ChemBase ID: 261631
• Molecular Formular: C12H8ClN3O2
• Molecular Mass: 261.66382
• Monoisotopic Mass: 261.03050419
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(C#N)C(=O)CCl
• Canonical SMILES: N#CC(c1nc2ccccc2c(=O)[nH]1)C(=O)CCl
• InChI: InChI=1S/C12H8ClN3O2/c13-5-10(17)8(6-14)11-15-9-4-2-1-3-7(9)12(18)16-11/h1-4,8H,5H2,(H,15,16,18)
• InChIKey: KPQCULULVYHZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441505
• PubChem SID: 164317541
• PubChem CID: 54592513

CALCULATED PROPERTIES

• Acid pKa: -6.0150194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3368629
• LogD (pH = 7.4): 1.29751
• Log P: 1.337389
• Molar Refractivity: 67.3093 cm^3
• Polarizability: 24.193663 Å^3
• Polar Surface Area: 82.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): -0.893

Product Information

• Purity: 95%