1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone

C13H13NO — CID 167579278

IUPAC1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2=CN=C(C)C2)c1
InChIInChI=1S/C13H13NO/c1-9-6-13(8-14-9)12-5-3-4-11(7-12)10(2)15/h3-5,7-8H,6H2,1-2H3
InChIKeyKVWUOWZEQODPDZ-UHFFFAOYSA-N
MW199.25 g/mol
LogP3.09
Rot. Bonds2

About 1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone

1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone (PubChem CID 167579278) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone
PubChem CID167579278
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone
SMILESCC(=O)c1cccc(C2=CN=C(C)C2)c1
InChIInChI=1S/C13H13NO/c1-9-6-13(8-14-9)12-5-3-4-11(7-12)10(2)15/h3-5,7-8H,6H2,1-2H3
InChIKeyKVWUOWZEQODPDZ-UHFFFAOYSA-N
XLogP3.09
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(3-hydroxy-5-methylphenyl)phenyl]ethanone
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1-[3-(3-chlorophenyl)phenyl]ethanone
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1-[3-(4-methyl-1,3-oxazol-2-yl)phenyl]ethanone
CID 115022186
1-[3-(2-methyl-1H-imidazol-5-yl)phenyl]ethanone
CID 39805487
1-[3-(4-fluoro-3-hydroxyphenyl)phenyl]ethanone
CID 53219389
4-(3-acetylphenyl)-6-methyl-1H-pyrimidin-2-one
CID 105485427
4-(3-acetylphenyl)pyridine-2-carboxylic acid
CID 53223096
1-[3-(1H-pyrazol-4-yl)phenyl]ethanone
CID 121358272
1-[3-(2-fluoro-5-methylphenyl)phenyl]ethanone
CID 54912743
5-(3-acetylphenyl)-2-hydroxybenzaldehyde
CID 53220389
1-[3-[3-(hydroxymethyl)-4-methylphenyl]phenyl]ethanone
CID 144853232

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone (CID 167579278) is 1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone is CC(=O)c1cccc(C2=CN=C(C)C2)c1.
What is the InChIKey of 1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone?
The InChIKey is KVWUOWZEQODPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-9-6-13(8-14-9)12-5-3-4-11(7-12)10(2)15/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone?
1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone has a molecular weight of 199.25 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]ethanone is sourced from PubChem (CID 167579278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).