1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone

C16H17NO2 — CID 18719873

IUPAC1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone
SMILESCC(=O)c1c(C)c(C(=O)c2ccccc2)n(C)c1C
InChIInChI=1S/C16H17NO2/c1-10-14(12(3)18)11(2)17(4)15(10)16(19)13-8-6-5-7-9-13/h5-9H,1-4H3
InChIKeyRTMSNPHBUXVUCB-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.08
Rot. Bonds3

About 1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone

1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone (PubChem CID 18719873) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone
PubChem CID18719873
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone
SMILESCC(=O)c1c(C)c(C(=O)c2ccccc2)n(C)c1C
InChIInChI=1S/C16H17NO2/c1-10-14(12(3)18)11(2)17(4)15(10)16(19)13-8-6-5-7-9-13/h5-9H,1-4H3
InChIKeyRTMSNPHBUXVUCB-UHFFFAOYSA-N
XLogP3.08
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-hydroxy-3,4,5,6-tetramethylphenyl)-phenylmethanone
CID 174405898
3-benzoyl-1,2-dimethylbenzo[f]indole-4,9-dione
CID 10711417
2-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-1-phenylethanone
CID 804713
methyl 4-[(2R)-2-[benzoyl(propan-2-yl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144355
3-benzoyl-5,6-dibromo-1,2-dimethylindole-4,7-dione
CID 142666976
phenyl-(2,3,6-trimethylphenyl)methanone
CID 14151231
1-(5-chloro-1,2,4-trimethylpyrrol-3-yl)ethanone
CID 84660360
acetic acid;diphenylmethanone;hydrate
CID 161284686
1-(2-acetyl-3-benzoylphenyl)ethanone
CID 19898396
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone (CID 18719873) is 1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone is CC(=O)c1c(C)c(C(=O)c2ccccc2)n(C)c1C.
What is the InChIKey of 1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone?
The InChIKey is RTMSNPHBUXVUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-10-14(12(3)18)11(2)17(4)15(10)16(19)13-8-6-5-7-9-13/h5-9H,1-4H3.
What are the key properties of 1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone?
1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone has a molecular weight of 255.32 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzoyl-1,2,4-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 18719873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).