2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 238021
• Molecular Formular: C8H5N3O
• Molecular Mass: 159.1448
• Monoisotopic Mass: 159.0432618
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C#N)c2
• Canonical SMILES: N#Cc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C8H5N3O/c9-4-5-1-2-6-7(3-5)11-8(12)10-6/h1-3H,(H2,10,11,12)
• InChIKey: HMERLJKYKSAIMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 2-oxo-1,3-dihydro-1,3-benzodiazole-5-carbonitrile
• Synonyms: 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonitrile; 2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOLE-5-CARBONITRILE; 2-oxo-2,3-dihydro-1H-benzimidazole-5-carbonitrile

Database IDs

• CAS Number: 221289-88-9
• MDL Number: MFCD06659795
• PubChem SID: 164293931
• PubChem CID: 11643974

CALCULATED PROPERTIES

• Acid pKa: 12.577648
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0015055
• LogD (pH = 7.4): 1.0015028
• Log P: 1.0015055
• Molar Refractivity: 45.7164 cm^3
• Polarizability: 15.613699 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296 - 298°C
• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%; 98%