1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone

C13H12ClNO — CID 118582078

IUPAC1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C13H12ClNO/c1-8-12(9(2)16)7-15-13(8)10-3-5-11(14)6-4-10/h3-7,15H,1-2H3
InChIKeyMKGCCRSJXIARCY-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.85
Rot. Bonds2

About 1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone

1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone (PubChem CID 118582078) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone
PubChem CID118582078
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C13H12ClNO/c1-8-12(9(2)16)7-15-13(8)10-3-5-11(14)6-4-10/h3-7,15H,1-2H3
InChIKeyMKGCCRSJXIARCY-UHFFFAOYSA-N
XLogP3.85
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[6-(4-chlorophenyl)-2-methyl-3-pyridinyl]ethanone
CID 11043024
2-[4-(3,4-dimethyl-1H-pyrrol-2-yl)phenyl]-3,4-dimethyl-1H-pyrrole
CID 102257095
1-(4-fluoro-2,3-dimethylphenyl)ethanone
CID 118993213
5-acetyl-3-[1-(4-chlorophenyl)ethyl]-1H-pyrimidine-2,4-dione
CID 80643490
3-acetyl-7-chloro-8-methyl-1H-quinolin-4-one
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1-(4-chlorophenyl)-6-methyl-2H-isoindole
CID 150438027
1-[4-(4-chlorophenyl)-2-methoxyphenyl]ethanone
CID 159226869
1-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]ethanone
CID 115084507
6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 94288954
1-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]ethanone
CID 105495560
5-(4-chlorophenyl)-1H-indole-3-carboxylic acid
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1-[2-chloro-4-(4-fluoro-3-methylphenyl)phenyl]ethanone
CID 82769801

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone (CID 118582078) is 1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c[nH]c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is MKGCCRSJXIARCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c1-8-12(9(2)16)7-15-13(8)10-3-5-11(14)6-4-10/h3-7,15H,1-2H3.
What are the key properties of 1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone?
1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 233.70 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-4-methyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 118582078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).