methyl 5-nitro-2-(pyrrolidin-1-yl)benzoate

• ChemBase ID: 42270
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1(ccc(cc1C(=O)OC)[N+](=O)[O-])N1CCCC1
• Canonical SMILES: COC(=O)c1cc(ccc1N1CCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O4/c1-18-12(15)10-8-9(14(16)17)4-5-11(10)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: LTXIKDOJJNDAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-nitro-2-(pyrrolidin-1-yl)benzoate
• IUPAC Traditional name: methyl 5-nitro-2-(pyrrolidin-1-yl)benzoate
• Synonyms: methyl 5-nitro-2-(1-pyrrolidinyl)benzenecarboxylate; Methyl 5-nitro-2-(1-pyrrolidinyl)-benzenecarboxylate

Database IDs

• MDL Number: MFCD00662491
• PubChem SID: 162047033
• PubChem CID: 2741198

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4305482
• LogD (pH = 7.4): 2.4305482
• Log P: 2.4305482
• Molar Refractivity: 67.3776 cm^3
• Polarizability: 24.454767 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 144 °C; 141-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%