2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile

• ChemBase ID: 258504
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c1(nc2c([nH]1)cccc2)C(C#N)C(=O)C
• Canonical SMILES: N#CC(c1nc2c([nH]1)cccc2)C(=O)C
• InChI: InChI=1S/C11H9N3O/c1-7(15)8(6-12)11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,1H3,(H,13,14)
• InChIKey: SUGGBJDHABSSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile
• Synonyms: 2-(1H-1,3-benzodiazol-2-yl)-3-oxobutanenitrile

Database IDs

• MDL Number: MFCD00966509
• PubChem SID: 164314414
• PubChem CID: 3299538

CALCULATED PROPERTIES

• Acid pKa: 8.516998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3959967
• LogD (pH = 7.4): 1.3650776
• Log P: 1.3970505
• Molar Refractivity: 54.5754 cm^3
• Polarizability: 21.920717 Å^3
• Polar Surface Area: 69.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.256

Product Information

• Purity: 95%