1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone

C15H17NO — CID 79106592

IUPAC1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1Cc1cc(C)ccc1C
InChIInChI=1S/C15H17NO/c1-11-6-7-12(2)14(9-11)10-16-8-4-5-15(16)13(3)17/h4-9H,10H2,1-3H3
InChIKeyZXFWCPXYFNFYSI-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.36
Rot. Bonds3

About 1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone

1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone (PubChem CID 79106592) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone
PubChem CID79106592
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1Cc1cc(C)ccc1C
InChIInChI=1S/C15H17NO/c1-11-6-7-12(2)14(9-11)10-16-8-4-5-15(16)13(3)17/h4-9H,10H2,1-3H3
InChIKeyZXFWCPXYFNFYSI-UHFFFAOYSA-N
XLogP3.36
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-2-yl]ethanone
CID 106865793
1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde
CID 66408774
1-[1-[[2-(chloromethyl)phenyl]methyl]pyrrol-2-yl]ethanone
CID 14612751
1-[1-[(5-methyl-3-pyridinyl)methyl]pyrrol-2-yl]ethanone
CID 102877907
N-(2,5-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7598638
1-[(2,5-dimethylphenyl)methyl]pyrimidin-2-one
CID 115590410
1-[(2,5-dimethylphenyl)methyl]-4-methylpyridin-2-one
CID 115614095
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-methylphenyl)urea
CID 20951256
1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
CID 79106384
1-[[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]methyl]-3-(2-phenylethyl)urea
CID 20951294
[1-[(2-hydroxyphenyl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 71083233
N-(2,5-dimethylphenyl)-2-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide
CID 53124108

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone (CID 79106592) is 1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone is CC(=O)c1cccn1Cc1cc(C)ccc1C.
What is the InChIKey of 1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone?
The InChIKey is ZXFWCPXYFNFYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-11-6-7-12(2)14(9-11)10-16-8-4-5-15(16)13(3)17/h4-9H,10H2,1-3H3.
What are the key properties of 1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone?
1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone has a molecular weight of 227.31 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-dimethylphenyl)methyl]pyrrol-2-yl]ethanone is sourced from PubChem (CID 79106592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).