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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Related Compounds

3-(1-Pyridin-2-yl-1H-pyrrol-3-yl)-benzonitrile
CID 10131083
5-[3-(1H-imidazol-1-yl)propyl]-7,8-dihydroquinoline
CID 10586086
5-[(Imidazol-1-yl)methyl]-7,8-dihydroquinoline
CID 10774864
3-(4-Pyridin-2-yl-imidazol-1-yl)-benzonitrile
CID 11242036
Pyridine, 3-(1-methyl-1H-imidazol-4-yl)-
CID 11344157
6-{methyl[(1R)-1-phenylethyl]amino}-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 11738282
3-Pyridinecarbonitrile, 6-(4-methyl-1-piperazinyl)-
CID 3042935
2-Amino-3-cyanopyridine
CID 818259
1H-Pyrrolo(2,3-b)pyridine, 2,3-dihydro-1,3,3-trimethyl-2-methylene-
CID 170513
Thiourea, N-(5-cyano-2-pyridinyl)-N'-(2-(1-methyl-1H-pyrrol-2-yl)ethyl)-
CID 3001136
5-[2-(1H-imidazol-1-yl)ethyl]-7,8-dihydroquinoline
CID 10561174
1-(4-Cyanobenzyl)-5-(4-pyridyl)-1H-imidazole
CID 45103911

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).