4-chloro-2-(1-methyl-1,4-dihydropyridin-4-ylidene)-3-oxobutanenitrile

• ChemBase ID: 254745
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: C(=c\1/ccn(cc1)C)(\C#N)/C(=O)CCl
• Canonical SMILES: ClCC(=O)/C(=c\1/ccn(cc1)C)/C#N
• InChI: InChI=1S/C10H9ClN2O/c1-13-4-2-8(3-5-13)9(7-12)10(14)6-11/h2-5H,6H2,1H3
• InChIKey: GDYOGYFCFARNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(1-methyl-1,4-dihydropyridin-4-ylidene)-3-oxobutanenitrile
• IUPAC Traditional name: 4-chloro-2-(1-methylpyridin-4-ylidene)-3-oxobutanenitrile
• Synonyms: 4-chloro-2-(1-methylpyridin-4(1H)-ylidene)-3-oxobutanenitrile

Database IDs

• MDL Number: MFCD09863361
• PubChem SID: 164310655
• PubChem CID: 28818918

CALCULATED PROPERTIES

• Acid pKa: 15.46258
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0260377
• LogD (pH = 7.4): 1.1076864
• Log P: 1.1088333
• Molar Refractivity: 57.3159 cm^3
• Polarizability: 20.59663 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.835

Product Information

• Purity: 95%