2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone

C14H15NO — CID 63749249

IUPAC2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1ccc(CC(=O)c2ccc[nH]2)cc1C
InChIInChI=1S/C14H15NO/c1-10-5-6-12(8-11(10)2)9-14(16)13-4-3-7-15-13/h3-8,15H,9H2,1-2H3
InChIKeyZPZUBZJRAFVGIT-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.06
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone

2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 63749249) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone
PubChem CID63749249
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1ccc(CC(=O)c2ccc[nH]2)cc1C
InChIInChI=1S/C14H15NO/c1-10-5-6-12(8-11(10)2)9-14(16)13-4-3-7-15-13/h3-8,15H,9H2,1-2H3
InChIKeyZPZUBZJRAFVGIT-UHFFFAOYSA-N
XLogP3.06
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid
CID 174419506
methyl 3-(3,4-dimethylphenyl)-2-oxopropanoate
CID 18371052
2-(3,4-dimethylphenyl)-1-(2-methyl-3-pyridinyl)ethanone
CID 105083488
1-(3-amino-2-methylphenyl)-2-(3,4-dimethylphenyl)ethanone
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2-(3,4-dimethylphenyl)-1-(5-methylfuran-3-yl)ethanone
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2-(3,4-dimethylphenyl)-1-[4-(2-methylpropyl)phenyl]ethanone
CID 63491622
2-(3,4-dimethylphenyl)-1-(5-iodo-2-methoxyphenyl)ethanone
CID 63490949
1-(3-chloro-2-fluorophenyl)-2-(3,4-dimethylphenyl)ethanone
CID 64714143
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889772
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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone (CID 63749249) is 2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone is Cc1ccc(CC(=O)c2ccc[nH]2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is ZPZUBZJRAFVGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-10-5-6-12(8-11(10)2)9-14(16)13-4-3-7-15-13/h3-8,15H,9H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone?
2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 213.28 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 63749249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).