2-nitropropane-1,3-diol

• ChemBase ID: 85186
• Molecular Formular: C3H7NO4
• Molecular Mass: 121.09198
• Monoisotopic Mass: 121.03750771
• SMILES: [N+](=O)(C(CO)CO)[O-]
• Canonical SMILES: OCC([N+](=O)[O-])CO
• InChI: InChI=1S/C3H7NO4/c5-1-3(2-6)4(7)8/h3,5-6H,1-2H2
• InChIKey: YTIXGBHAPNMOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitropropane-1,3-diol
• IUPAC Traditional name: 2-nitropropane-1,3-diol
• Synonyms: 2-nitropropane-1,3-diol

Database IDs

• MDL Number: MFCD00832067
• PubChem SID: 162072302
• PubChem CID: 120574

CALCULATED PROPERTIES

• Acid pKa: 5.6886325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5176342
• LogD (pH = 7.4): -3.0093582
• Log P: -1.3009024
• Molar Refractivity: 24.8424 cm^3
• Polarizability: 9.6721 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true