2-(1H-indazol-3-yloxy)acetonitrile

• ChemBase ID: 810285
• Molecular Formular: C9H7N3O
• Molecular Mass: 173.17138
• Monoisotopic Mass: 173.05891186
• SMILES: C(C#N)Oc1n[nH]c2ccccc12
• Canonical SMILES: N#CCOc1n[nH]c2c1cccc2
• InChI: InChI=1S/C9H7N3O/c10-5-6-13-9-7-3-1-2-4-8(7)11-12-9/h1-4H,6H2,(H,11,12)
• InChIKey: NPBQHJBCPSTWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-3-yloxy)acetonitrile
• IUPAC Traditional name: 2-(1H-indazol-3-yloxy)acetonitrile
• Synonyms: 2-(1H-INDAZOL-3-YLOXY)ACETONITRILE

CALCULATED PROPERTIES

• Acid pKa: 13.571762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2690246
• LogD (pH = 7.4): 1.2690258
• Log P: 1.2690262
• Molar Refractivity: 47.9137 cm^3
• Polarizability: 18.842363 Å^3
• Polar Surface Area: 61.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%