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

• ChemBase ID: 229361
• Molecular Formular: C11H8ClN3O
• Molecular Mass: 233.65372
• Monoisotopic Mass: 233.03558957
• SMILES: c\1(=C(\C#N)/C(=O)CCl)/[nH]c2c([nH]1)cccc2
• Canonical SMILES: ClCC(=O)/C(=c\1/[nH]c2c([nH]1)cccc2)/C#N
• InChI: InChI=1S/C11H8ClN3O/c12-5-10(16)7(6-13)11-14-8-3-1-2-4-9(8)15-11/h1-4,14-15H,5H2
• InChIKey: ZRXPGNKNRKKOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03965274
• PubChem SID: 164285271
• PubChem CID: 5679707

CALCULATED PROPERTIES

• Acid pKa: 13.739366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7948023
• LogD (pH = 7.4): 1.7948021
• Log P: 1.7948023
• Molar Refractivity: 73.8285 cm^3
• Polarizability: 22.617867 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%