3-[3-nitro-4-(pyrrolidin-1-yl)phenyl]prop-2-enoic acid

• ChemBase ID: 87072
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: [N+](=O)(c1cc(ccc1N1CCCC1)/C=C/C(=O)O)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C13H14N2O4/c16-13(17)6-4-10-3-5-11(12(9-10)15(18)19)14-7-1-2-8-14/h3-6,9H,1-2,7-8H2,(H,16,17)
• InChIKey: UDLTYRICBOUKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-nitro-4-(pyrrolidin-1-yl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[3-nitro-4-(pyrrolidin-1-yl)phenyl]prop-2-enoic acid
• Synonyms: 3-(3-nitro-4-tetrahydro-1H-pyrrol-1-ylphenyl)acrylic acid

Database IDs

• CAS Number: 175278-41-8
• MDL Number: MFCD00173707
• PubChem SID: 162074188
• PubChem CID: 5713114

CALCULATED PROPERTIES

• Acid pKa: 3.595295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6850669
• LogD (pH = 7.4): -0.75651354
• Log P: 2.5899117
• Molar Refractivity: 72.3542 cm^3
• Polarizability: 25.887527 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true