2-(2,5-dimethylpyrrol-1-yl)benzonitrile

C13H12N2 — CID 1489322

IUPAC2-(2,5-dimethylpyrrol-1-yl)benzonitrile
SMILESCc1ccc(C)n1-c1ccccc1C#N
InChIInChI=1S/C13H12N2/c1-10-7-8-11(2)15(10)13-6-4-3-5-12(13)9-14/h3-8H,1-2H3
InChIKeyPYDJICPAQOXUAA-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.97
Rot. Bonds1

About 2-(2,5-dimethylpyrrol-1-yl)benzonitrile

2-(2,5-dimethylpyrrol-1-yl)benzonitrile (PubChem CID 1489322) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)benzonitrile
PubChem CID1489322
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)benzonitrile
SMILESCc1ccc(C)n1-c1ccccc1C#N
InChIInChI=1S/C13H12N2/c1-10-7-8-11(2)15(10)13-6-4-3-5-12(13)9-14/h3-8H,1-2H3
InChIKeyPYDJICPAQOXUAA-UHFFFAOYSA-N
XLogP2.97
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(2,5-dimethylpyrrol-1-yl)benzonitrile?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)benzonitrile (CID 1489322) is 2-(2,5-dimethylpyrrol-1-yl)benzonitrile.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)benzonitrile?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)benzonitrile is Cc1ccc(C)n1-c1ccccc1C#N.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)benzonitrile?
The InChIKey is PYDJICPAQOXUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2/c1-10-7-8-11(2)15(10)13-6-4-3-5-12(13)9-14/h3-8H,1-2H3.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)benzonitrile?
2-(2,5-dimethylpyrrol-1-yl)benzonitrile has a molecular weight of 196.25 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)benzonitrile is sourced from PubChem (CID 1489322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).