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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Related Compounds

Sib 1893
CID 5311432
2,5-Dimethyl-1-phenylpyrrole
CID 66518
3-[(6-Methylpyridin-2-yl)ethynyl]benzonitrile
CID 11378977
1,2-Dimethyl-1H-indole-3-carbonitrile
CID 683756
1-(4-Methylphenyl)-1H-pyrrole
CID 272426
6-(Cyano(4-fluorophenyl)methyl)-3-methylpicolinonitrile (26)
CID 56604871
(2E)-2-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)prop-2-enenitrile
CID 5769294
3-(4-Dimethyl-aminophenyl)-2-(pyridin-2-yl)acrylonitrile
CID 6277064
N-[4-(5-cyano-1-methyl-1H-pyrrol-2-yl)phenyl]propanamide
CID 16037462
N-(4-(5-Cyano-1-methyl-1H-pyrrol-2-yl)phenyl)acetamide
CID 16037464
N-[4-(5-cyano-1-methyl-1H-pyrrol-2-yl)phenyl]methanesulfonamide
CID 16051002
5-{4-[(1E)-N-hydroxyethanimidoyl]phenyl}-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862350

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).