2-cyano-1H-indole-3-carbohydrazide

• ChemBase ID: 814618
• Molecular Formular: C10H8N4O
• Molecular Mass: 200.19672
• Monoisotopic Mass: 200.0698109
• SMILES: c1(c(c2ccccc2[nH]1)C(=O)NN)C#N
• Canonical SMILES: NNC(=O)c1c(C#N)[nH]c2c1cccc2
• InChI: InChI=1S/C10H8N4O/c11-5-8-9(10(15)14-12)6-3-1-2-4-7(6)13-8/h1-4,13H,12H2,(H,14,15)
• InChIKey: XIHXQXFDWYMHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-1H-indole-3-carbohydrazide
• IUPAC Traditional name: 2-cyano-1H-indole-3-carbohydrazide
• Synonyms: 2-cyano-1H-indole-3-carbohydrazide

Database IDs

• CAS Number: 62542-46-5

CALCULATED PROPERTIES

• Acid pKa: 8.947225
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.4014823
• LogD (pH = 7.4): 0.39162144
• Log P: 0.40226972
• Molar Refractivity: 56.3061 cm^3
• Polarizability: 21.632772 Å^3
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%