3-methanehydrazonoyl-1H-indole

• ChemBase ID: 816134
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c1c(c2ccccc2[nH]1)C=NN
• Canonical SMILES: NN=Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H9N3/c10-12-6-7-5-11-9-4-2-1-3-8(7)9/h1-6,11H,10H2
• InChIKey: OTYGWWHMSJZFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanehydrazonoyl-1H-indole
• IUPAC Traditional name: 3-methanehydrazonoyl-1H-indole
• Synonyms: 3-(HYDRAZONOMETHYL)-1H-INDOLE

Database IDs

• CAS Number: 83710-36-5

CALCULATED PROPERTIES

• Acid pKa: 15.026812
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4760202
• LogD (pH = 7.4): 1.5003765
• Log P: 1.500696
• Molar Refractivity: 50.2697 cm^3
• Polarizability: 19.580181 Å^3
• Polar Surface Area: 54.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%