4-chloro-2-(1,2-dihydroquinolin-2-ylidene)-3-oxobutanenitrile

• ChemBase ID: 85171
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: [nH]1/c(=C(\C(=O)CCl)/C#N)/ccc2ccccc12
• Canonical SMILES: N#C/C(=c/1\ccc2c([nH]1)cccc2)/C(=O)CCl
• InChI: InChI=1S/C13H9ClN2O/c14-7-13(17)10(8-15)12-6-5-9-3-1-2-4-11(9)16-12/h1-6,16H,7H2
• InChIKey: MYXIEZLONDAQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(1,2-dihydroquinolin-2-ylidene)-3-oxobutanenitrile
• IUPAC Traditional name: 4-chloro-3-oxo-2-(1H-quinolin-2-ylidene)butanenitrile
• Synonyms: 4-Chloro-3-oxo-2-quinolin-2(1H)-ylidenebutanenitrile

Database IDs

• MDL Number: MFCD00832023
• PubChem SID: 162072287
• PubChem CID: 15395589

CALCULATED PROPERTIES

• Acid pKa: 12.465822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.132339
• LogD (pH = 7.4): 2.1323354
• Log P: 2.132339
• Molar Refractivity: 70.5612 cm^3
• Polarizability: 24.95772 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant