methyl 2-nitrocyclopropane-1-carboxylate

• ChemBase ID: 258154
• Molecular Formular: C5H7NO4
• Molecular Mass: 145.11338
• Monoisotopic Mass: 145.03750771
• SMILES: C1(C([N+](=O)[O-])C1)C(=O)OC
• Canonical SMILES: [O-][N+](=O)C1CC1C(=O)OC
• InChI: InChI=1S/C5H7NO4/c1-10-5(7)3-2-4(3)6(8)9/h3-4H,2H2,1H3
• InChIKey: IUWIUHGJPLTNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-nitrocyclopropane-1-carboxylate
• IUPAC Traditional name: methyl 2-nitrocyclopropane-1-carboxylate
• Synonyms: methyl 2-nitrocyclopropanecarboxylate

Database IDs

• MDL Number: MFCD11857777
• PubChem SID: 164314064
• PubChem CID: 43810743

CALCULATED PROPERTIES

• Acid pKa: 4.5615726
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9742252
• LogD (pH = 7.4): -2.6983345
• Log P: 0.009645209
• Molar Refractivity: 30.6538 cm^3
• Polarizability: 12.108854 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.13

Product Information

• Purity: 95%