N-[1-(hydroxyimino)-2-methylpropan-2-yl]hydroxylamine

• ChemBase ID: 74094
• Molecular Formular: C4H10N2O2
• Molecular Mass: 118.1344
• Monoisotopic Mass: 118.07422757
• SMILES: N(=C\C(NO)(C)C)/O
• Canonical SMILES: O/N=C/C(NO)(C)C
• InChI: InChI=1S/C4H10N2O2/c1-4(2,6-8)3-5-7/h3,6-8H,1-2H3
• InChIKey: XPILJIJVKYOKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(hydroxyimino)-2-methylpropan-2-yl]hydroxylamine
• IUPAC Traditional name: N-[1-(hydroxyimino)-2-methylpropan-2-yl]hydroxylamine
• Synonyms: 2-(Hydroxyamino)-2-methylpropan-1-al oxime

Database IDs

• MDL Number: MFCD00168317
• PubChem SID: 162039013
• PubChem CID: 5467995

CALCULATED PROPERTIES

• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.856508
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.19042563
• LogD (pH = 7.4): -0.20141155
• Log P: -0.18644334
• Molar Refractivity: 40.3643 cm^3
• Polarizability: 11.708373 Å^3

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• Storage Warning: Irritant