2-ethyl-2-nitropropane-1,3-diol

• ChemBase ID: 108825
• Molecular Formular: C5H11NO4
• Molecular Mass: 149.14514
• Monoisotopic Mass: 149.06880784
• SMILES: CCC(CO)(CO)[N+](=O)[O-]
• Canonical SMILES: CCC([N+](=O)[O-])(CO)CO
• InChI: InChI=1S/C5H11NO4/c1-2-5(3-7,4-8)6(9)10/h7-8H,2-4H2,1H3
• InChIKey: YADISKICBOYXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-nitropropane-1,3-diol
• IUPAC Traditional name: 2-ethyl-2-nitropropane-1,3-diol
• Synonyms: 2-ETHYL-2-NITRO-1,3-PROPANEDIOL

Database IDs

• CAS Number: 597-09-1
• PubChem SID: 162095615
• PubChem CID: 11696

CALCULATED PROPERTIES

• Acid pKa: 13.87608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49780324
• LogD (pH = 7.4): -0.4978034
• Log P: -0.49780324
• Molar Refractivity: 34.0046 cm^3
• Polarizability: 13.258432 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208881

MP Biomedicals Rare Chemical collection