(2E)-1-methyl-2-(nitromethylidene)pyrrolidine

• ChemBase ID: 25059
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: C(=C\1/N(CCC1)C)\[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/1\CCCN1C
• InChI: InChI=1S/C6H10N2O2/c1-7-4-2-3-6(7)5-8(9)10/h5H,2-4H2,1H3/b6-5+
• InChIKey: BJFPEODODUCJLP-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-methyl-2-(nitromethylidene)pyrrolidine
• IUPAC Traditional name: (2E)-1-methyl-2-(nitromethylidene)pyrrolidine
• Synonyms: (2E)-1-Methyl-2-(nitromethylene)pyrrolidine

Database IDs

• MDL Number: MFCD00222734
• PubChem SID: 160988366
• PubChem CID: 1714740

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17575927
• LogD (pH = 7.4): 0.23279504
• Log P: 0.23357289
• Molar Refractivity: 38.5958 cm^3
• Polarizability: 13.901447 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false