N-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydroxylamine

• ChemBase ID: 86240
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: [nH]1c(c(cc1C)C)/C=N/O
• Canonical SMILES: Cc1cc([nH]c1/C=N/O)C
• InChI: InChI=1S/C7H10N2O/c1-5-3-6(2)9-7(5)4-8-10/h3-4,9-10H,1-2H3
• InChIKey: VWOHSPQDRJTPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydroxylamine
• Synonyms: 3,5-dimethyl-1H-pyrrole-2-carboxaldehyde oxime

Database IDs

• MDL Number: MFCD00816756
• PubChem SID: 162073356
• PubChem CID: 5712558

CALCULATED PROPERTIES

• Acid pKa: 13.238261
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4057734
• LogD (pH = 7.4): 1.4080659
• Log P: 1.4080958
• Molar Refractivity: 41.2909 cm^3
• Polarizability: 14.814176 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true