5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile

C14H12N2O — CID 24987026

IUPAC5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile
SMILESCC(=O)c1ccc(-c2ccc(C#N)n2C)cc1
InChIInChI=1S/C14H12N2O/c1-10(17)11-3-5-12(6-4-11)14-8-7-13(9-15)16(14)2/h3-8H,1-2H3
InChIKeyQDWNGGYWKLJWKO-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.77
Rot. Bonds2

About 5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile

5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile (PubChem CID 24987026) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile
PubChem CID24987026
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile
SMILESCC(=O)c1ccc(-c2ccc(C#N)n2C)cc1
InChIInChI=1S/C14H12N2O/c1-10(17)11-3-5-12(6-4-11)14-8-7-13(9-15)16(14)2/h3-8H,1-2H3
InChIKeyQDWNGGYWKLJWKO-UHFFFAOYSA-N
XLogP2.77
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl)-3-oxopropanenitrile
CID 2115079
N-(4-Acetylphenyl)-2,5-dimethylpyrrole
CID 522805
1,5-dimethyl-4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]pyrrole-2-carbonitrile
CID 5975065
5-(3,3-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 16004661
1-Methyl-5-(5-oxo-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrrole-2-carbonitrile
CID 16225747
1-methyl-5-(1-oxo-2,3-dihydro-1H-inden-5-yl)-1H-pyrrole-2-carbonitrile
CID 24987018
1-Methyl-5-(4-propionylphenyl)-1H-pyrrole-2-carbonitrile
CID 24987374
1-Methyl-5-[4-(thien-2-ylcarbonyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 24987375
5-(4-benzoylphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 24987376
1-methyl-5-(4-pivaloylphenyl)-1H-pyrrole-2-carbonitrile
CID 24987377
5-{4-[(1E)-N-hydroxyethanimidoyl]phenyl}-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862350
Phenyl(2,3-dihydro-1H-pyrrolizin-5-yl)methanone
CID 71209516

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile (CID 24987026) is 5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile is CC(=O)c1ccc(-c2ccc(C#N)n2C)cc1.
What is the InChIKey of 5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile?
The InChIKey is QDWNGGYWKLJWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-10(17)11-3-5-12(6-4-11)14-8-7-13(9-15)16(14)2/h3-8H,1-2H3.
What are the key properties of 5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile?
5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile has a molecular weight of 224.26 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 24987026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).