1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile

C15H14N2O — CID 24987374

IUPAC1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile
SMILESCCC(=O)c1ccc(-c2ccc(C#N)n2C)cc1
InChIInChI=1S/C15H14N2O/c1-3-15(18)12-6-4-11(5-7-12)14-9-8-13(10-16)17(14)2/h4-9H,3H2,1-2H3
InChIKeyVGBJCCQABWMSBU-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.16
Rot. Bonds3

About 1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile

1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile (PubChem CID 24987374) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile
PubChem CID24987374
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile
SMILESCCC(=O)c1ccc(-c2ccc(C#N)n2C)cc1
InChIInChI=1S/C15H14N2O/c1-3-15(18)12-6-4-11(5-7-12)14-9-8-13(10-16)17(14)2/h4-9H,3H2,1-2H3
InChIKeyVGBJCCQABWMSBU-UHFFFAOYSA-N
XLogP3.16
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.16
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
5-(4-acetylphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
CID 24987026
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 1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile (CID 24987374) is 1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile is CCC(=O)c1ccc(-c2ccc(C#N)n2C)cc1.
What is the InChIKey of 1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile?
The InChIKey is VGBJCCQABWMSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-3-15(18)12-6-4-11(5-7-12)14-9-8-13(10-16)17(14)2/h4-9H,3H2,1-2H3.
What are the key properties of 1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile?
1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile has a molecular weight of 238.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 24987374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).