4-(2,5-dimethylpyrrol-1-yl)benzonitrile

C13H12N2 — CID 3787857

IUPAC4-(2,5-dimethylpyrrol-1-yl)benzonitrile
SMILESCc1ccc(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C13H12N2/c1-10-3-4-11(2)15(10)13-7-5-12(9-14)6-8-13/h3-8H,1-2H3
InChIKeyFNDFKQYZEDOHRC-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.97
Rot. Bonds1

About 4-(2,5-dimethylpyrrol-1-yl)benzonitrile

4-(2,5-dimethylpyrrol-1-yl)benzonitrile (PubChem CID 3787857) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)benzonitrile
PubChem CID3787857
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)benzonitrile
SMILESCc1ccc(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C13H12N2/c1-10-3-4-11(2)15(10)13-7-5-12(9-14)6-8-13/h3-8H,1-2H3
InChIKeyFNDFKQYZEDOHRC-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 4-(2,5-dimethylpyrrol-1-yl)benzonitrile?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)benzonitrile (CID 3787857) is 4-(2,5-dimethylpyrrol-1-yl)benzonitrile.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)benzonitrile?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)benzonitrile is Cc1ccc(C)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)benzonitrile?
The InChIKey is FNDFKQYZEDOHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2/c1-10-3-4-11(2)15(10)13-7-5-12(9-14)6-8-13/h3-8H,1-2H3.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)benzonitrile?
4-(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 4-(2,5-dimethylpyrrol-1-yl)benzonitrile is sourced from PubChem (CID 3787857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).