1-(3-nitrophenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 802704
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: C1(CCC1)(C(=O)O)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1(CCC1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H11NO4/c13-10(14)11(5-2-6-11)8-3-1-4-9(7-8)12(15)16/h1,3-4,7H,2,5-6H2,(H,13,14)
• InChIKey: QBUXPHKPYHXRST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-nitrophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(3-NITROPHENYL)CYCLOBUTANECARBOXYLIC ACID

Database IDs

• CAS Number: 180080-87-9

CALCULATED PROPERTIES

• Acid pKa: 3.413504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5561664
• LogD (pH = 7.4): -0.768641
• Log P: 2.6308217
• Molar Refractivity: 55.5604 cm^3
• Polarizability: 21.248203 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%