2-nitrocyclopropane-1-carboxylic acid

• ChemBase ID: 258155
• Molecular Formular: C4H5NO4
• Molecular Mass: 131.0868
• Monoisotopic Mass: 131.02185765
• SMILES: C1(C([N+](=O)[O-])C1)C(=O)O
• Canonical SMILES: [O-][N+](=O)C1CC1C(=O)O
• InChI: InChI=1S/C4H5NO4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)
• InChIKey: ZWYGYMZMGJZSMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrocyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-nitrocyclopropane-1-carboxylic acid
• Synonyms: 2-nitrocyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD11838925
• PubChem SID: 164314065
• PubChem CID: 140970

CALCULATED PROPERTIES

• Acid pKa: 3.2246702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3899193
• LogD (pH = 7.4): -3.5871356
• Log P: -0.13624884
• Molar Refractivity: 25.8847 cm^3
• Polarizability: 10.103955 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): -0.421

Product Information

• Purity: 95%