2-methyl-2H-indazole-3-carbonitrile

• ChemBase ID: 165114
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: c1ccc2c(c1)c(n(n2)C)C#N
• Canonical SMILES: N#Cc1n(C)nc2c1cccc2
• InChI: InChI=1S/C9H7N3/c1-12-9(6-10)7-4-2-3-5-8(7)11-12/h2-5H,1H3
• InChIKey: ZRCUSWGKZMCOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2H-indazole-3-carbonitrile
• IUPAC Traditional name: 2-methylindazole-3-carbonitrile
• Synonyms: 2-Methyl-2H-indazole-3-carbonitrile; NSC 140855; 3-Cyano-2-methyl-2H-indazole

Database IDs

• CAS Number: 31748-45-5
• PubChem SID: 162259247
• PubChem CID: 284698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5525265
• LogD (pH = 7.4): 1.5525302
• Log P: 1.5525303
• Molar Refractivity: 56.6387 cm^3
• Polarizability: 18.27163 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid
• Melting Point: 98-100°C

Safety Information

• Storage Condition: Refrigerator