3-isocyanato-1H-indole

• ChemBase ID: 37490
• Molecular Formular: C9H6N2O
• Molecular Mass: 158.15674
• Monoisotopic Mass: 158.04801282
• SMILES: c1c(c2c([nH]1)cccc2)N=C=O
• Canonical SMILES: O=C=Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H6N2O/c12-6-11-9-5-10-8-4-2-1-3-7(8)9/h1-5,10H
• InChIKey: MOQVAFASDJTQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanato-1H-indole
• IUPAC Traditional name: 3-isocyanato-1H-indole
• Synonyms: 3-Isocyanato-1H-indole; 3-Isocyanato-1H-indole

Database IDs

• CAS Number: 57778-78-6
• MDL Number: MFCD09864202
• PubChem SID: 161000797
• PubChem CID: 12243796

CALCULATED PROPERTIES

• Acid pKa: 13.404235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9815634
• LogD (pH = 7.4): 1.9815631
• Log P: 1.9815634
• Molar Refractivity: 46.2165 cm^3
• Polarizability: 17.852877 Å^3
• Polar Surface Area: 45.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.969

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C9H6N2O

DETAILS

Sigma Aldrich - CBR00288

Other Notes
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Legal Information
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