N-[(4E)-4,5,6,7-tetrahydro-1H-indol-4-ylidene]hydroxylamine

• ChemBase ID: 816109
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1cc2/C(=N/O)/CCCc2[nH]1
• Canonical SMILES: O/N=C/1\CCCc2c1cc[nH]2
• InChI: InChI=1S/C8H10N2O/c11-10-8-3-1-2-7-6(8)4-5-9-7/h4-5,9,11H,1-3H2/b10-8+
• InChIKey: NGYHNWRKMRIRFH-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4E)-4,5,6,7-tetrahydro-1H-indol-4-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(4E)-1,5,6,7-tetrahydroindol-4-ylidene]hydroxylamine
• Synonyms: (E)-6,7-DIHYDRO-1H-INDOL-4(5H)-ONE OXIME

Database IDs

• CAS Number: 170492-93-0

CALCULATED PROPERTIES

• Acid pKa: 11.20368
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1336385
• LogD (pH = 7.4): 1.1345017
• Log P: 1.1345823
• Molar Refractivity: 42.9387 cm^3
• Polarizability: 16.004848 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%