1-(5-benzyl-1H-pyrrol-2-yl)ethanone

C13H13NO — CID 156581411

IUPAC1-(5-benzyl-1H-pyrrol-2-yl)ethanone
SMILESCC(=O)c1ccc(Cc2ccccc2)[nH]1
InChIInChI=1S/C13H13NO/c1-10(15)13-8-7-12(14-13)9-11-5-3-2-4-6-11/h2-8,14H,9H2,1H3
InChIKeyHJJSJGKQRLQTQK-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.81
Rot. Bonds3

About 1-(5-benzyl-1H-pyrrol-2-yl)ethanone

1-(5-benzyl-1H-pyrrol-2-yl)ethanone (PubChem CID 156581411) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-(5-benzyl-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-benzyl-1H-pyrrol-2-yl)ethanone
PubChem CID156581411
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-(5-benzyl-1H-pyrrol-2-yl)ethanone
SMILESCC(=O)c1ccc(Cc2ccccc2)[nH]1
InChIInChI=1S/C13H13NO/c1-10(15)13-8-7-12(14-13)9-11-5-3-2-4-6-11/h2-8,14H,9H2,1H3
InChIKeyHJJSJGKQRLQTQK-UHFFFAOYSA-N
XLogP2.81
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-benzyl-2-hydroxy-1H-pyrrol-3-yl)ethanone
CID 11264383
(3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 22881967
5-(3-phenylpropyl)-1H-pyrrole-2-carboxylic acid
CID 57435157
4-acetyl-3-benzyl-5-methyl-1H-pyrrole-2-carbaldehyde
CID 154688957
1-(2,4-dibenzylphenyl)ethanone
CID 70182248
5-benzyl-6-oxo-1H-pyridine-2-carboxylic acid
CID 69044636
1-[4-(4-benzylphenyl)phenyl]ethanone
CID 67858865
acetic acid;phenylmethoxymethylbenzene
CID 175214238
1-[5-(methylidene-λ3-iodanyl)-1H-pyrrol-2-yl]ethanone
CID 163607393
benzene;1-phenylpropan-2-one
CID 21430852
3-acetyl-6-benzyl-5-(2-phenylacetyl)-1H-pyridin-2-one
CID 10641246
[5-[(5-benzoylthiophen-2-yl)methyl]-1H-pyrrol-2-yl]-phenylmethanone
CID 58795723

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-(5-benzyl-1H-pyrrol-2-yl)ethanone (CID 156581411) is 1-(5-benzyl-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(5-benzyl-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-(5-benzyl-1H-pyrrol-2-yl)ethanone is CC(=O)c1ccc(Cc2ccccc2)[nH]1.
What is the InChIKey of 1-(5-benzyl-1H-pyrrol-2-yl)ethanone?
The InChIKey is HJJSJGKQRLQTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-10(15)13-8-7-12(14-13)9-11-5-3-2-4-6-11/h2-8,14H,9H2,1H3.
What are the key properties of 1-(5-benzyl-1H-pyrrol-2-yl)ethanone?
1-(5-benzyl-1H-pyrrol-2-yl)ethanone has a molecular weight of 199.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 156581411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).