2-formyl-1,3-benzoxazole-6-carbonitrile

• ChemBase ID: 803344
• Molecular Formular: C9H4N2O2
• Molecular Mass: 172.14026
• Monoisotopic Mass: 172.02727738
• SMILES: c12oc(nc1ccc(c2)C#N)C=O
• Canonical SMILES: O=Cc1nc2c(o1)cc(cc2)C#N
• InChI: InChI=1S/C9H4N2O2/c10-4-6-1-2-7-8(3-6)13-9(5-12)11-7/h1-3,5H
• InChIKey: KLTCXVIGKCAFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formyl-1,3-benzoxazole-6-carbonitrile
• IUPAC Traditional name: 2-formyl-1,3-benzoxazole-6-carbonitrile
• Synonyms: 2-FORMYL-1,3-BENZOXAZOLE-6-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5547016
• LogD (pH = 7.4): 1.5547016
• Log P: 1.5547016
• Molar Refractivity: 44.4927 cm^3
• Polarizability: 17.569334 Å^3
• Polar Surface Area: 66.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%