N-[(1E)-6-ethyl-2,3,4,9-tetrahydro-1H-carbazol-1-ylidene]hydroxylamine

• ChemBase ID: 124623
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c12[nH]c3c(c1CCC/C/2=N\O)cc(cc3)CC
• Canonical SMILES: O/N=C/1\CCCc2c1[nH]c1c2cc(cc1)CC
• InChI: InChI=1S/C14H16N2O/c1-2-9-6-7-12-11(8-9)10-4-3-5-13(16-17)14(10)15-12/h6-8,15,17H,2-5H2,1H3/b16-13+
• InChIKey: LWWGCUIRSIHUDM-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-6-ethyl-2,3,4,9-tetrahydro-1H-carbazol-1-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(1E)-6-ethyl-2,3,4,9-tetrahydrocarbazol-1-ylidene]hydroxylamine
• Synonyms: (E)-6-ethyl-2,3,4,9-tetrahydro-1H-carbazol-1-one oxime

Database IDs

• PubChem SID: 162218976
• PubChem CID: 51052032

CALCULATED PROPERTIES

• Acid pKa: 12.777518
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2658107
• LogD (pH = 7.4): 3.2673364
• Log P: 3.2673576
• Molar Refractivity: 68.7546 cm^3
• Polarizability: 27.135294 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-9254

Isomers