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

• ChemBase ID: 234323
• Molecular Formular: C13H12ClN3O
• Molecular Mass: 261.70688
• Monoisotopic Mass: 261.0668897
• SMILES: c\1(=C(/C#N)\C(=O)CCl)/n(c2c(n1C)cccc2)C
• Canonical SMILES: ClCC(=O)/C(=c/1\n(C)c2c(n1C)cccc2)/C#N
• InChI: InChI=1S/C13H12ClN3O/c1-16-10-5-3-4-6-11(10)17(2)13(16)9(8-15)12(18)7-14/h3-6H,7H2,1-2H3
• InChIKey: TXVLWCJETIWPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(2E)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-3-oxobutanenitrile
• IUPAC Traditional name: 4-chloro-2-[(2E)-1,3-dimethyl-1,3-benzodiazol-2-ylidene]-3-oxobutanenitrile
• Synonyms: 4-chloro-2-(1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-3-oxobutanenitrile

Database IDs

• MDL Number: MFCD05263568
• PubChem SID: 164290233
• PubChem CID: 2119242

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.387179
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0653336
• LogD (pH = 7.4): 3.0653338
• Log P: 3.0653338
• Molar Refractivity: 82.2981 cm^3
• Polarizability: 26.280167 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.621

Product Information

• Purity: 95%