N-[(3,4-dimethylphenyl)methylidene]hydroxylamine

• ChemBase ID: 86610
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: N(=C\c1cc(c(cc1)C)C)/O
• Canonical SMILES: O/N=C/c1ccc(c(c1)C)C
• InChI: InChI=1S/C9H11NO/c1-7-3-4-9(6-10-11)5-8(7)2/h3-6,11H,1-2H3
• InChIKey: FMMYWZFQQDNXGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethylphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(3,4-dimethylphenyl)methylidene]hydroxylamine
• Synonyms: 3,4-dimethylbenzaldehyde oxime

Database IDs

• CAS Number: 175277-35-7
• MDL Number: MFCD00173695
• PubChem SID: 162073726
• PubChem CID: 24721554

CALCULATED PROPERTIES

• Acid pKa: 9.235077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.71983
• LogD (pH = 7.4): 2.7157297
• Log P: 2.7220707
• Molar Refractivity: 46.5461 cm^3
• Polarizability: 17.1063 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true