4-chloro-2-[(2E)-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-3-oxobutanenitrile

• ChemBase ID: 232002
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: c\1(=C(/C#N)\C(=O)CCl)/n(c2c([nH]1)cccc2)C
• Canonical SMILES: ClCC(=O)/C(=c/1\[nH]c2c(n1C)cccc2)/C#N
• InChI: InChI=1S/C12H10ClN3O/c1-16-10-5-3-2-4-9(10)15-12(16)8(7-14)11(17)6-13/h2-5,15H,6H2,1H3/b12-8+
• InChIKey: FNYGOHYWEZWXOL-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(2E)-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-3-oxobutanenitrile
• IUPAC Traditional name: 4-chloro-2-[(2E)-1-methyl-3H-1,3-benzodiazol-2-ylidene]-3-oxobutanenitrile
• Synonyms: 4-Chloro-2-(1-methyl-1,3-dihydro-benzoimidazol-2-ylidene)-3-oxo-butyronitrile

Database IDs

• MDL Number: MFCD00832021
• PubChem SID: 164287912
• PubChem CID: 5398636

CALCULATED PROPERTIES

• Acid pKa: 14.06002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.430068
• LogD (pH = 7.4): 2.430068
• Log P: 2.430068
• Molar Refractivity: 78.0633 cm^3
• Polarizability: 24.448072 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 1.495

Product Information

• Purity: 95%