methyl 3-nitro-4-(pyrrolidin-1-yl)benzoate

• ChemBase ID: 123125
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1([N+](=O)[O-])c(N2CCCC2)ccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C12H14N2O4/c1-18-12(15)9-4-5-10(11(8-9)14(16)17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: STNYMNYXXLCDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-nitro-4-(pyrrolidin-1-yl)benzoate
• IUPAC Traditional name: methyl 3-nitro-4-(pyrrolidin-1-yl)benzoate
• Synonyms: methyl 3-nitro-4-(pyrrolidin-1-yl)benzoate

Database IDs

• PubChem SID: 162217478
• PubChem CID: 7784544

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.430548
• LogD (pH = 7.4): 2.4305482
• Log P: 2.4305482
• Molar Refractivity: 67.3776 cm^3
• Polarizability: 24.455574 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true