1-acetyl-2-phenylpyrrole-3-carbaldehyde

C13H11NO2 — CID 141106844

IUPAC1-acetyl-2-phenylpyrrole-3-carbaldehyde
SMILESCC(=O)n1ccc(C=O)c1-c1ccccc1
InChIInChI=1S/C13H11NO2/c1-10(16)14-8-7-12(9-15)13(14)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyONEBDACBOMHQMX-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.63
Rot. Bonds2

About 1-acetyl-2-phenylpyrrole-3-carbaldehyde

1-acetyl-2-phenylpyrrole-3-carbaldehyde (PubChem CID 141106844) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-acetyl-2-phenylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-acetyl-2-phenylpyrrole-3-carbaldehyde
PubChem CID141106844
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name1-acetyl-2-phenylpyrrole-3-carbaldehyde
SMILESCC(=O)n1ccc(C=O)c1-c1ccccc1
InChIInChI=1S/C13H11NO2/c1-10(16)14-8-7-12(9-15)13(14)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyONEBDACBOMHQMX-UHFFFAOYSA-N
XLogP2.63
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-acetyl-2-phenylpyrrole-3-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-phenylpyrrole-3-carbaldehyde?
The IUPAC name of 1-acetyl-2-phenylpyrrole-3-carbaldehyde (CID 141106844) is 1-acetyl-2-phenylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-acetyl-2-phenylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-acetyl-2-phenylpyrrole-3-carbaldehyde is CC(=O)n1ccc(C=O)c1-c1ccccc1.
What is the InChIKey of 1-acetyl-2-phenylpyrrole-3-carbaldehyde?
The InChIKey is ONEBDACBOMHQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-10(16)14-8-7-12(9-15)13(14)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 1-acetyl-2-phenylpyrrole-3-carbaldehyde?
1-acetyl-2-phenylpyrrole-3-carbaldehyde has a molecular weight of 213.24 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-phenylpyrrole-3-carbaldehyde is sourced from PubChem (CID 141106844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).