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

• ChemBase ID: 121461
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c\1(=C(/C#N)\C(=O)C)/[nH]c2c([nH]1)cccc2
• Canonical SMILES: N#C/C(=c\1/[nH]c2c([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/h2-5,13-14H,1H3
• InChIKey: HILDGRNBKLPHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-3-oxobutanenitrile
• IUPAC Traditional name: 2-[(2E)-1,3-dihydro-1,3-benzodiazol-2-ylidene]-3-oxobutanenitrile
• Synonyms: 2-(1H-benzo[d]imidazol-2(3H)-ylidene)-3-oxobutanenitrile

Database IDs

• PubChem SID: 162215814
• PubChem CID: 5389934

CALCULATED PROPERTIES

• Acid pKa: 14.378198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2574586
• LogD (pH = 7.4): 1.2574584
• Log P: 1.2574586
• Molar Refractivity: 69.0753 cm^3
• Polarizability: 20.756472 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true