methyl 4-nitropentanoate

• ChemBase ID: 108966
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: COC(=O)CCC(C)[N+](=O)[O-]
• Canonical SMILES: COC(=O)CCC([N+](=O)[O-])C
• InChI: InChI=1S/C6H11NO4/c1-5(7(9)10)3-4-6(8)11-2/h5H,3-4H2,1-2H3
• InChIKey: GFUOCUCQTCSCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-nitropentanoate
• IUPAC Traditional name: methyl 4-nitropentanoate
• Synonyms: METHYL 4-NITROPENTANOATE

Database IDs

• CAS Number: 10312-37-5
• PubChem SID: 162096148
• PubChem CID: 229650

CALCULATED PROPERTIES

• Acid pKa: 8.28967
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.584957
• LogD (pH = 7.4): 0.5330253
• Log P: 0.585661
• Molar Refractivity: 37.3145 cm^3
• Polarizability: 14.60128 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• Risk Statements: R:10-34
• Safety Statements: S:16-26-27/28-36/37/39-46-64

DETAILS

MP Biomedicals - 05209383

MP Biomedicals Rare Chemical collection