1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile

C13H12N2 — CID 19759483

IUPAC1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile
SMILESCc1ccc(-c2cn(C)cc2C#N)cc1
InChIInChI=1S/C13H12N2/c1-10-3-5-11(6-4-10)13-9-15(2)8-12(13)7-14/h3-6,8-9H,1-2H3
InChIKeyPGXDCGZWODNGDY-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.87
Rot. Bonds1

About 1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile

1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile (PubChem CID 19759483) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile
PubChem CID19759483
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile
SMILESCc1ccc(-c2cn(C)cc2C#N)cc1
InChIInChI=1S/C13H12N2/c1-10-3-5-11(6-4-10)13-9-15(2)8-12(13)7-14/h3-6,8-9H,1-2H3
InChIKeyPGXDCGZWODNGDY-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile?
The IUPAC name of 1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile (CID 19759483) is 1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile is Cc1ccc(-c2cn(C)cc2C#N)cc1.
What is the InChIKey of 1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile?
The InChIKey is PGXDCGZWODNGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2/c1-10-3-5-11(6-4-10)13-9-15(2)8-12(13)7-14/h3-6,8-9H,1-2H3.
What are the key properties of 1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile?
1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile has a molecular weight of 196.25 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylphenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 19759483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).