4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile

C15H14N2O — CID 153386607

IUPAC4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile
SMILESCC(=O)c1c(C)cn(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C15H14N2O/c1-10-9-17(11(2)15(10)12(3)18)14-6-4-13(8-16)5-7-14/h4-7,9H,1-3H3
InChIKeyYEDKPOCEHIQFML-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.17
Rot. Bonds2

About 4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile

4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile (PubChem CID 153386607) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile
PubChem CID153386607
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile
SMILESCC(=O)c1c(C)cn(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C15H14N2O/c1-10-9-17(11(2)15(10)12(3)18)14-6-4-13(8-16)5-7-14/h4-7,9H,1-3H3
InChIKeyYEDKPOCEHIQFML-UHFFFAOYSA-N
XLogP3.17
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile
CID 153386590
4-(4-acetyl-3-hydroxy-5-methylphenyl)benzonitrile
CID 138971586
4-(4-acetyltriazol-1-yl)benzonitrile
CID 135038947
4-(4-cyano-2,3-dimethylpyrrol-1-yl)benzoic acid
CID 59477723
4-[(3-acetyl-2-methylindol-1-yl)methyl]benzonitrile
CID 143390976
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile
CID 153386821
4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile
CID 84616706
4-[4-(2-bromoacetyl)-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile
CID 153386880
azane;benzene-1,4-dicarbonitrile
CID 174336566
[4-(4-cyanophenyl)piperazin-1-yl] acetate
CID 174978952
4-[4-[[6-(4-acetyl-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
CID 159514780

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile?
The IUPAC name of 4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile (CID 153386607) is 4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile.
What is the SMILES notation for 4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile?
The canonical SMILES for 4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile is CC(=O)c1c(C)cn(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile?
The InChIKey is YEDKPOCEHIQFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-10-9-17(11(2)15(10)12(3)18)14-6-4-13(8-16)5-7-14/h4-7,9H,1-3H3.
What are the key properties of 4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile?
4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile has a molecular weight of 238.29 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile is sourced from PubChem (CID 153386607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).