1-(2-nitrophenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 802703
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: C1(CCC1)(C(=O)O)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1(CCC1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO4/c13-10(14)11(6-3-7-11)8-4-1-2-5-9(8)12(15)16/h1-2,4-5H,3,6-7H2,(H,13,14)
• InChIKey: QHVGCSMSRCZUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-nitrophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(2-NITROPHENYL)CYCLOBUTANECARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.414707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5573178
• LogD (pH = 7.4): -0.7683295
• Log P: 2.6308217
• Molar Refractivity: 55.5604 cm^3
• Polarizability: 21.248528 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%