2-[(1-benzyl-1H-indazol-3-yl)oxy]acetonitrile

• ChemBase ID: 810282
• Molecular Formular: C16H13N3O
• Molecular Mass: 263.29392
• Monoisotopic Mass: 263.10586205
• SMILES: C(C#N)Oc1nn(c2ccccc12)Cc1ccccc1
• Canonical SMILES: N#CCOc1nn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C16H13N3O/c17-10-11-20-16-14-8-4-5-9-15(14)19(18-16)12-13-6-2-1-3-7-13/h1-9H,11-12H2
• InChIKey: SVZITIRKVAYMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzyl-1H-indazol-3-yl)oxy]acetonitrile
• IUPAC Traditional name: 2-[(1-benzylindazol-3-yl)oxy]acetonitrile
• Synonyms: 2-(1-BENZYL-1H-INDAZOL-3-YLOXY)-ACETONITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1171744
• LogD (pH = 7.4): 3.1171753
• Log P: 3.1171753
• Molar Refractivity: 87.7423 cm^3
• Polarizability: 30.221222 Å^3
• Polar Surface Area: 50.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%