2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine

C13H14N2O — CID 12043623

IUPAC2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine
SMILESCc1ccc(C)n1-c1ccc([C@@H]2CO2)cn1
InChIInChI=1S/C13H14N2O/c1-9-3-4-10(2)15(9)13-6-5-11(7-14-13)12-8-16-12/h3-7,12H,8H2,1-2H3/t12-/m0/s1
InChIKeyXGHBKRKXZTUREB-LBPRGKRZSA-N
MW214.27 g/mol
LogP2.56
Rot. Bonds2

About 2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine

2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine (PubChem CID 12043623) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine
PubChem CID12043623
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine
SMILESCc1ccc(C)n1-c1ccc([C@@H]2CO2)cn1
InChIInChI=1S/C13H14N2O/c1-9-3-4-10(2)15(9)13-6-5-11(7-14-13)12-8-16-12/h3-7,12H,8H2,1-2H3/t12-/m0/s1
InChIKeyXGHBKRKXZTUREB-LBPRGKRZSA-N
XLogP2.56
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine (CID 12043623) is 2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine is Cc1ccc(C)n1-c1ccc([C@@H]2CO2)cn1.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine?
The InChIKey is XGHBKRKXZTUREB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14N2O/c1-9-3-4-10(2)15(9)13-6-5-11(7-14-13)12-8-16-12/h3-7,12H,8H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine?
2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine has a molecular weight of 214.27 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-5-[(2R)-oxiran-2-yl]pyridine is sourced from PubChem (CID 12043623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).