5-chloro-2-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine

C12H13ClN6O3 — CID 118540273

IUPAC5-chloro-2-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine
SMILESCN1CCC(Oc2nc(-n3nccn3)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H13ClN6O3/c1-17-5-2-8(7-17)22-12-10(19(20)21)6-9(13)11(16-12)18-14-3-4-15-18/h3-4,6,8H,2,5,7H2,1H3
InChIKeyRPOUDHDWYIDIAR-UHFFFAOYSA-N
MW324.73 g/mol
LogP1.31
Rot. Bonds4

About 5-chloro-2-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine

5-chloro-2-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine (PubChem CID 118540273) has the molecular formula C12H13ClN6O3 and a molecular weight of 324.73 g/mol. Its IUPAC name is 5-chloro-2-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine.

Molecular Properties

Compound Name5-chloro-2-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine
PubChem CID118540273
Molecular FormulaC12H13ClN6O3
Molecular Weight324.73 g/mol
Exact Mass324.07
IUPAC Name5-chloro-2-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine
SMILESCN1CCC(Oc2nc(-n3nccn3)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H13ClN6O3/c1-17-5-2-8(7-17)22-12-10(19(20)21)6-9(13)11(16-12)18-14-3-4-15-18/h3-4,6,8H,2,5,7H2,1H3
InChIKeyRPOUDHDWYIDIAR-UHFFFAOYSA-N
XLogP1.31
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine?
The IUPAC name of 5-chloro-2-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine (CID 118540273) is 5-chloro-2-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine.
What is the SMILES notation for 5-chloro-2-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine?
The canonical SMILES for 5-chloro-2-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine is CN1CCC(Oc2nc(-n3nccn3)c(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 5-chloro-2-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine?
The InChIKey is RPOUDHDWYIDIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O3/c1-17-5-2-8(7-17)22-12-10(19(20)21)6-9(13)11(16-12)18-14-3-4-15-18/h3-4,6,8H,2,5,7H2,1H3.
What are the key properties of 5-chloro-2-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine?
5-chloro-2-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine has a molecular weight of 324.73 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-methylpyrrolidin-3-yl)oxy-3-nitro-6-(triazol-2-yl)pyridine is sourced from PubChem (CID 118540273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).