nitrocyclobutane

• ChemBase ID: 52743
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: C1CCC1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C1CCC1
• InChI: InChI=1S/C4H7NO2/c6-5(7)4-2-1-3-4/h4H,1-3H2
• InChIKey: IPVBXZMWDWJWHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nitrocyclobutane
• IUPAC Traditional name: nitrocyclobutane
• Synonyms: Nitrocyclobutane

Database IDs

• CAS Number: 2625-41-4
• MDL Number: MFCD12963566
• PubChem SID: 162057506
• PubChem CID: 13703976

CALCULATED PROPERTIES

• Acid pKa: 9.861646
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.929649
• LogD (pH = 7.4): 0.92817104
• Log P: 0.92966783
• Molar Refractivity: 24.3998 cm^3
• Polarizability: 9.348352 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%