3-nitro-2-(pyrrolidin-1-yl)pyridine

• ChemBase ID: 42633
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: c1cnc(c(c1)[N+](=O)[O-])N1CCCC1
• Canonical SMILES: [O-][N+](=O)c1cccnc1N1CCCC1
• InChI: InChI=1S/C9H11N3O2/c13-12(14)8-4-3-5-10-9(8)11-6-1-2-7-11/h3-5H,1-2,6-7H2
• InChIKey: SMRXLVBZPIVHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-2-(pyrrolidin-1-yl)pyridine
• IUPAC Traditional name: 3-nitro-2-(pyrrolidin-1-yl)pyridine
• Synonyms: 3-Nitro-2-(1-pyrrolidinyl)pyridine

Database IDs

• CAS Number: 26820-73-5
• MDL Number: MFCD03001300
• PubChem SID: 162047396
• PubChem CID: 2764522

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8032998
• LogD (pH = 7.4): 1.8038495
• Log P: 1.8038565
• Molar Refractivity: 53.5089 cm^3
• Polarizability: 19.113152 Å^3
• Polar Surface Area: 61.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102 °C @ 0.3mm Hg; 102°C/0.3mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%