(E)-N-[3-methyl-3-(methylamino)butan-2-ylidene]hydroxylamine

• ChemBase ID: 37563
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: C/C(=N\O)/C(C)(C)NC
• Canonical SMILES: O/N=C(/C(NC)(C)C)\C
• InChI: InChI=1S/C6H14N2O/c1-5(8-9)6(2,3)7-4/h7,9H,1-4H3/b8-5+
• InChIKey: ZNYAYGFZHXQCMX-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[3-methyl-3-(methylamino)butan-2-ylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[3-methyl-3-(methylamino)butan-2-ylidene]hydroxylamine
• Synonyms: (2E)-3-Methyl-3-(methylamino)butan-2-one oxime

Database IDs

• CAS Number: 90713-76-1
• MDL Number: MFCD00233408
• PubChem SID: 161000870
• PubChem CID: 6989523

CALCULATED PROPERTIES

• Acid pKa: 10.270933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3632808
• LogD (pH = 7.4): -0.8362346
• Log P: 0.23334517
• Molar Refractivity: 37.358 cm^3
• Polarizability: 14.726165 Å^3
• Polar Surface Area: 44.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false