methyl 3-[3-nitro-4-(pyrrolidin-1-yl)phenyl]prop-2-enoate

• ChemBase ID: 84721
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: [N+](=O)(c1c(ccc(c1)/C=C/C(=O)OC)N1CCCC1)[O-]
• Canonical SMILES: COC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C14H16N2O4/c1-20-14(17)7-5-11-4-6-12(13(10-11)16(18)19)15-8-2-3-9-15/h4-7,10H,2-3,8-9H2,1H3
• InChIKey: XGPFOAPFJIMDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-nitro-4-(pyrrolidin-1-yl)phenyl]prop-2-enoate
• IUPAC Traditional name: methyl 3-[3-nitro-4-(pyrrolidin-1-yl)phenyl]prop-2-enoate
• Synonyms: methyl 3-[3-nitro-4-(1-pyrrolidinyl)phenyl]acrylate

Database IDs

• MDL Number: MFCD01312991
• PubChem SID: 162071837
• PubChem CID: 5712101

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9691217
• LogD (pH = 7.4): 2.9691389
• Log P: 2.969139
• Molar Refractivity: 77.1233 cm^3
• Polarizability: 27.962126 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true