2-nitro-5-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 22512
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: C(=O)(c1c(ccc(c1)N1CCCC1)[N+](=O)[O-])O
• Canonical SMILES: OC(=O)c1cc(ccc1[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C11H12N2O4/c14-11(15)9-7-8(12-5-1-2-6-12)3-4-10(9)13(16)17/h3-4,7H,1-2,5-6H2,(H,14,15)
• InChIKey: LNUUYCCKQBKIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 2-nitro-5-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 2-Nitro-5-(pyrrolidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD09743727
• PubChem SID: 160985819
• PubChem CID: 26598194

CALCULATED PROPERTIES

• Acid pKa: 2.975984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40137032
• LogD (pH = 7.4): -1.3929197
• Log P: 2.0846543
• Molar Refractivity: 62.6085 cm^3
• Polarizability: 22.393244 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false