N-[1-(1H-pyrrol-3-yl)ethylidene]hydroxylamine

• ChemBase ID: 79081
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: [nH]1cc(/C(=N/O)/C)cc1
• Canonical SMILES: O/N=C(/c1c[nH]cc1)\C
• InChI: InChI=1S/C6H8N2O/c1-5(8-9)6-2-3-7-4-6/h2-4,7,9H,1H3
• InChIKey: PWYUEUHYVARBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-pyrrol-3-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(1H-pyrrol-3-yl)ethylidene]hydroxylamine
• Synonyms: 1-(1H-pyrrol-3-yl)ethan-1-one oxime

Database IDs

• MDL Number: MFCD00117670
• PubChem SID: 162043844
• PubChem CID: 5708484

CALCULATED PROPERTIES

• Acid pKa: 11.38522
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.61965114
• LogD (pH = 7.4): 0.62020457
• Log P: 0.62025726
• Molar Refractivity: 35.0413 cm^3
• Polarizability: 13.129357 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true