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

• ChemBase ID: 249919
• Molecular Formular: C17H12ClN3O
• Molecular Mass: 309.74968
• Monoisotopic Mass: 309.0668897
• SMILES: c\1(=C(/C(=O)[C@@H](c2ccccc2)Cl)\C#N)/[nH]c2c([nH]1)cccc2
• Canonical SMILES: N#C/C(=c/1\[nH]c2c([nH]1)cccc2)/C(=O)[C@@H](c1ccccc1)Cl
• InChI: InChI=1S/C17H12ClN3O/c18-15(11-6-2-1-3-7-11)16(22)12(10-19)17-20-13-8-4-5-9-14(13)21-17/h1-9,15,20-21H/t15-/m1/s1
• InChIKey: CTPWUGTUSNWJOV-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(2Z)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-3-oxo-4-phenylbutanenitrile
• IUPAC Traditional name: 4-chloro-2-[(2Z)-1,3-dihydro-1,3-benzodiazol-2-ylidene]-3-oxo-4-phenylbutanenitrile
• Synonyms: 4-chloro-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3-oxo-4-phenylbutanenitrile

Database IDs

• MDL Number: MFCD03956559
• PubChem SID: 164305829
• PubChem CID: 6153909

CALCULATED PROPERTIES

• Acid pKa: 13.078155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7312317
• LogD (pH = 7.4): 3.7312307
• Log P: 3.7312317
• Molar Refractivity: 98.1864 cm^3
• Polarizability: 32.167313 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%