3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enoic acid

• ChemBase ID: 82125
• Molecular Formular: C13H8ClNO5
• Molecular Mass: 293.65932
• Monoisotopic Mass: 293.00910004
• SMILES: [N+](=O)(c1c(ccc(c1)Cl)c1ccc(o1)/C=C/C(=O)O)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H8ClNO5/c14-8-1-4-10(11(7-8)15(18)19)12-5-2-9(20-12)3-6-13(16)17/h1-7H,(H,16,17)
• InChIKey: WQADAPOGGCODCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
• Synonyms: 3-[5-(4-chloro-2-nitrophenyl)-2-furyl]acrylic acid

Database IDs

• MDL Number: MFCD01312559
• PubChem SID: 162069244
• PubChem CID: 5708914

CALCULATED PROPERTIES

• Acid pKa: 3.2842839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.109829
• LogD (pH = 7.4): -0.12179398
• Log P: 3.3075883
• Molar Refractivity: 72.594 cm^3
• Polarizability: 27.8295 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true