5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine

C15H12ClF2N3O2 — CID 133480647

IUPAC5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine
SMILESO=[N+]([O-])c1cc(Cl)cnc1N1CCC(c2c(F)cccc2F)C1
InChIInChI=1S/C15H12ClF2N3O2/c16-10-6-13(21(22)23)15(19-7-10)20-5-4-9(8-20)14-11(17)2-1-3-12(14)18/h1-3,6-7,9H,4-5,8H2
InChIKeyRUBXCELSWDPPJP-UHFFFAOYSA-N
MW339.73 g/mol
LogP3.92
Rot. Bonds3

About 5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine

5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine (PubChem CID 133480647) has the molecular formula C15H12ClF2N3O2 and a molecular weight of 339.73 g/mol. Its IUPAC name is 5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine
PubChem CID133480647
Molecular FormulaC15H12ClF2N3O2
Molecular Weight339.73 g/mol
Exact Mass339.06
IUPAC Name5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine
SMILESO=[N+]([O-])c1cc(Cl)cnc1N1CCC(c2c(F)cccc2F)C1
InChIInChI=1S/C15H12ClF2N3O2/c16-10-6-13(21(22)23)15(19-7-10)20-5-4-9(8-20)14-11(17)2-1-3-12(14)18/h1-3,6-7,9H,4-5,8H2
InChIKeyRUBXCELSWDPPJP-UHFFFAOYSA-N
XLogP3.92
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine?
The IUPAC name of 5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine (CID 133480647) is 5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine.
What is the SMILES notation for 5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine?
The canonical SMILES for 5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine is O=[N+]([O-])c1cc(Cl)cnc1N1CCC(c2c(F)cccc2F)C1.
What is the InChIKey of 5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine?
The InChIKey is RUBXCELSWDPPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N3O2/c16-10-6-13(21(22)23)15(19-7-10)20-5-4-9(8-20)14-11(17)2-1-3-12(14)18/h1-3,6-7,9H,4-5,8H2.
What are the key properties of 5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine?
5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine has a molecular weight of 339.73 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-nitropyridine is sourced from PubChem (CID 133480647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).