N-[1-(1H-pyrrol-2-yl)ethylidene]hydroxylamine

• ChemBase ID: 79084
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: [nH]1c(ccc1)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1ccc[nH]1)\C
• InChI: InChI=1S/C6H8N2O/c1-5(8-9)6-3-2-4-7-6/h2-4,7,9H,1H3
• InChIKey: NIJWUHUBFCJIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-pyrrol-2-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(1H-pyrrol-2-yl)ethylidene]hydroxylamine
• Synonyms: 1-(1H-pyrrol-2-yl)ethan-1-one oxime

Database IDs

• MDL Number: MFCD00067770
• PubChem SID: 162043847
• PubChem CID: 5380975

CALCULATED PROPERTIES

• Acid pKa: 12.589618
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.53974164
• LogD (pH = 7.4): 0.54024905
• Log P: 0.54025835
• Molar Refractivity: 34.9188 cm^3
• Polarizability: 13.12932 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true