(E)-N-(1H-indol-6-ylmethylidene)hydroxylamine

• ChemBase ID: 33895
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c12[nH]ccc1ccc(c2)/C=N/O
• Canonical SMILES: O/N=C/c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C9H8N2O/c12-11-6-7-1-2-8-3-4-10-9(8)5-7/h1-6,10,12H/b11-6+
• InChIKey: KSVPBLUWVAYFSN-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(1H-indol-6-ylmethylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-(1H-indol-6-ylmethylidene)hydroxylamine
• Synonyms: 1H-Indole-6-carbaldehyde oxime

Database IDs

• MDL Number: MFCD12026961
• PubChem SID: 160997202
• PubChem CID: 24967543

CALCULATED PROPERTIES

• Acid pKa: 8.679283
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7922481
• LogD (pH = 7.4): 1.7718183
• Log P: 1.7939899
• Molar Refractivity: 47.5502 cm^3
• Polarizability: 18.804052 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false