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

• ChemBase ID: 814046
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: n1c(ccc(c1)[N+](=O)[O-])C1CNCC1
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)C1CNCC1
• InChI: InChI=1S/C9H11N3O2/c13-12(14)8-1-2-9(11-6-8)7-3-4-10-5-7/h1-2,6-7,10H,3-5H2
• InChIKey: DPEGZRQMNZXZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(pyrrolidin-3-yl)pyridine
• IUPAC Traditional name: 5-nitro-2-(pyrrolidin-3-yl)pyridine
• Synonyms: 5-nitro-2-(pyrrolidin-3-yl)pyridine

Database IDs

• CAS Number: 1196157-09-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.592967
• LogD (pH = 7.4): -2.2330563
• Log P: 0.64184445
• Molar Refractivity: 50.4897 cm^3
• Polarizability: 19.406652 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%