4-chloro-3-oxo-2-[(2Z)-4-oxo-1,2,3,4-tetrahydroquinazolin-2-ylidene]butanenitrile

• ChemBase ID: 250240
• Molecular Formular: C12H8ClN3O2
• Molecular Mass: 261.66382
• Monoisotopic Mass: 261.03050419
• SMILES: c\1(=C(\C#N)/C(=O)CCl)/[nH]c(=O)c2c([nH]1)cccc2
• Canonical SMILES: ClCC(=O)/C(=c/1\[nH]c(=O)c2c([nH]1)cccc2)/C#N
• InChI: InChI=1S/C12H8ClN3O2/c13-5-10(17)8(6-14)11-15-9-4-2-1-3-7(9)12(18)16-11/h1-4,15H,5H2,(H,16,18)/b11-8-
• InChIKey: SOEASRUCSGGRTM-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-oxo-2-[(2Z)-4-oxo-1,2,3,4-tetrahydroquinazolin-2-ylidene]butanenitrile
• IUPAC Traditional name: 4-chloro-3-oxo-2-[(2Z)-4-oxo-1,3-dihydroquinazolin-2-ylidene]butanenitrile
• Synonyms: 4-chloro-3-oxo-2-(4-oxo-3,4-dihydroquinazolin-2(1H)-ylidene)butanenitrile

Database IDs

• MDL Number: MFCD07343867
• PubChem SID: 164306150
• PubChem CID: 5397129

CALCULATED PROPERTIES

• Acid pKa: 11.17831
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0463398
• LogD (pH = 7.4): 2.0462744
• Log P: 2.0463405
• Molar Refractivity: 77.6098 cm^3
• Polarizability: 24.369524 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.41

Product Information

• Purity: 95%