3-(1-nitrocyclohexyl)propanoic acid

• ChemBase ID: 310760
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: [N+](=O)(C1(CCC(=O)O)CCCCC1)[O-]
• Canonical SMILES: OC(=O)CCC1(CCCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C9H15NO4/c11-8(12)4-7-9(10(13)14)5-2-1-3-6-9/h1-7H2,(H,11,12)
• InChIKey: XXXQETGJIDWHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-nitrocyclohexyl)propanoic acid
• IUPAC Traditional name: 3-(1-nitrocyclohexyl)propanoic acid
• Synonyms: 3-(1-nitrocyclohexyl)propanoic acid

Database IDs

• CAS Number: 76877-76-4
• MDL Number: MFCD00757429

CALCULATED PROPERTIES

• Log P: 1.7555312
• Molar Refractivity: 48.0262 cm^3
• Polarizability: 19.111729 Å^3
• Polar Surface Area: 80.44 Å^2
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5938331
• LogD (pH = 7.4): -1.1573514