1-acetylpyrrole-3-carbaldehyde

C7H7NO2 — CID 12572342

IUPAC1-acetylpyrrole-3-carbaldehyde
SMILESCC(=O)n1ccc(C=O)c1
InChIInChI=1S/C7H7NO2/c1-6(10)8-3-2-7(4-8)5-9/h2-5H,1H3
InChIKeyVRVMQXIVOQHVJI-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.96
Rot. Bonds1

About 1-acetylpyrrole-3-carbaldehyde

1-acetylpyrrole-3-carbaldehyde (PubChem CID 12572342) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 1-acetylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-acetylpyrrole-3-carbaldehyde
PubChem CID12572342
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name1-acetylpyrrole-3-carbaldehyde
SMILESCC(=O)n1ccc(C=O)c1
InChIInChI=1S/C7H7NO2/c1-6(10)8-3-2-7(4-8)5-9/h2-5H,1H3
InChIKeyVRVMQXIVOQHVJI-UHFFFAOYSA-N
XLogP0.96
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetylpyrrole-3-carbaldehyde?
The IUPAC name of 1-acetylpyrrole-3-carbaldehyde (CID 12572342) is 1-acetylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-acetylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-acetylpyrrole-3-carbaldehyde is CC(=O)n1ccc(C=O)c1.
What is the InChIKey of 1-acetylpyrrole-3-carbaldehyde?
The InChIKey is VRVMQXIVOQHVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c1-6(10)8-3-2-7(4-8)5-9/h2-5H,1H3.
What are the key properties of 1-acetylpyrrole-3-carbaldehyde?
1-acetylpyrrole-3-carbaldehyde has a molecular weight of 137.14 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylpyrrole-3-carbaldehyde is sourced from PubChem (CID 12572342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).