6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile

C12H11N3 — CID 3838379

IUPAC6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile
SMILESCc1ccc(C)n1-c1ccc(C#N)cn1
InChIInChI=1S/C12H11N3/c1-9-3-4-10(2)15(9)12-6-5-11(7-13)8-14-12/h3-6,8H,1-2H3
InChIKeyWJIPEXLQAXPWGG-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.36
Rot. Bonds1

About 6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile

6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile (PubChem CID 3838379) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile
PubChem CID3838379
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile
SMILESCc1ccc(C)n1-c1ccc(C#N)cn1
InChIInChI=1S/C12H11N3/c1-9-3-4-10(2)15(9)12-6-5-11(7-13)8-14-12/h3-6,8H,1-2H3
InChIKeyWJIPEXLQAXPWGG-UHFFFAOYSA-N
XLogP2.36
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile (CID 3838379) is 6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile is Cc1ccc(C)n1-c1ccc(C#N)cn1.
What is the InChIKey of 6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile?
The InChIKey is WJIPEXLQAXPWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-9-3-4-10(2)15(9)12-6-5-11(7-13)8-14-12/h3-6,8H,1-2H3.
What are the key properties of 6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile?
6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylpyrrol-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 3838379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).