2-nitropentan-3-ol

• ChemBase ID: 175265
• Molecular Formular: C5H11NO3
• Molecular Mass: 133.14574
• Monoisotopic Mass: 133.07389322
• SMILES: CC(C(CC)O)[N+](=O)[O-]
• Canonical SMILES: CCC(C([N+](=O)[O-])C)O
• InChI: InChI=1S/C5H11NO3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3
• InChIKey: UQCZRXRWSNMZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitropentan-3-ol
• IUPAC Traditional name: 2-nitropentan-3-ol
• Synonyms: NSC 17682; 2-Nitro-3-pentanol

Database IDs

• CAS Number: 20575-40-0
• PubChem SID: 164231175
• PubChem CID: 226821

CALCULATED PROPERTIES

• Acid pKa: 7.531514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68108684
• LogD (pH = 7.4): 0.44503686
• Log P: 0.6851051
• Molar Refractivity: 32.2415 cm^3
• Polarizability: 12.556731 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Boiling Point: 87-94°C@11mmHg.