6-nitroheptan-3-one

• ChemBase ID: 294506
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: CCC(=O)CCC([N+](=O)[O-])C
• Canonical SMILES: CCC(=O)CCC([N+](=O)[O-])C
• InChI: InChI=1S/C7H13NO3/c1-3-7(9)5-4-6(2)8(10)11/h6H,3-5H2,1-2H3
• InChIKey: ZYKAXLRSLQVORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitroheptan-3-one
• IUPAC Traditional name: 6-nitroheptan-3-one
• Synonyms: 6-Nitroheptan-3-one

Database IDs

• CAS Number: 83188-08-3
• PubChem SID: 180680037
• PubChem CID: 13184729

CALCULATED PROPERTIES

• Acid pKa: 8.849795
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4790343
• LogD (pH = 7.4): 1.4640869
• Log P: 1.4792283
• Molar Refractivity: 39.7192 cm^3
• Polarizability: 15.661511 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%