1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde

C11H15NO2 — CID 82062159

IUPAC1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde
SMILESCCC(CC)C(=O)n1cccc1C=O
InChIInChI=1S/C11H15NO2/c1-3-9(4-2)11(14)12-7-5-6-10(12)8-13/h5-9H,3-4H2,1-2H3
InChIKeyMECGDBBPSGPLHI-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.38
Rot. Bonds4

About 1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde

1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde (PubChem CID 82062159) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde
PubChem CID82062159
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde
SMILESCCC(CC)C(=O)n1cccc1C=O
InChIInChI=1S/C11H15NO2/c1-3-9(4-2)11(14)12-7-5-6-10(12)8-13/h5-9H,3-4H2,1-2H3
InChIKeyMECGDBBPSGPLHI-UHFFFAOYSA-N
XLogP2.38
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-butan-2-yl]pyrrole-2-carbaldehyde
CID 93059389
1-[(2S)-butan-2-yl]pyrrole-2-carbaldehyde
CID 93059391
prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate
CID 82534060
N-ethyl-2-(2-formylpyrrol-1-yl)acetamide
CID 66410312
2-(2-formylpyrrol-1-yl)-N-propan-2-ylacetamide
CID 66408770
1-methylpyrrole-2-carbaldehyde;hydrobromide
CID 175223674
1-(5-methylhexyl)pyrrole-2-carbaldehyde
CID 115326772
1-[(2-ethylphenyl)methyl]pyrrole-2-carbaldehyde
CID 64693294
1-ethynylpyrrole-2-carbaldehyde
CID 15326815
methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate
CID 164884512
1-but-2-ynylpyrrole-2-carbaldehyde
CID 66409872
1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde
CID 40800229

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde (CID 82062159) is 1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde is CCC(CC)C(=O)n1cccc1C=O.
What is the InChIKey of 1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde?
The InChIKey is MECGDBBPSGPLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-9(4-2)11(14)12-7-5-6-10(12)8-13/h5-9H,3-4H2,1-2H3.
What are the key properties of 1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde?
1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde has a molecular weight of 193.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 82062159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).