2,2-dimethyl-3-(nitrooxy)propanoic acid

• ChemBase ID: 289267
• Molecular Formular: C5H9NO5
• Molecular Mass: 163.12866
• Monoisotopic Mass: 163.04807239
• SMILES: CC(C)(CO[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)OCC(C(=O)O)(C)C
• InChI: InChI=1S/C5H9NO5/c1-5(2,4(7)8)3-11-6(9)10/h3H2,1-2H3,(H,7,8)
• InChIKey: AOADQMBSEJVBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(nitrooxy)propanoic acid
• IUPAC Traditional name: 2,2-dimethyl-3-(nitrooxy)propanoic acid
• Synonyms: 2,2-Dimethyl-3-(nitrooxy)propanoic acid

Database IDs

• CAS Number: 130432-36-9
• MDL Number: MFCD21604060
• PubChem SID: 180674798
• PubChem CID: 10313259

CALCULATED PROPERTIES

• Acid pKa: 3.8005595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7077211
• LogD (pH = 7.4): -2.2681913
• Log P: 0.9939342
• Molar Refractivity: 33.8106 cm^3
• Polarizability: 13.356601 Å^3
• Polar Surface Area: 89.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%