1-acetyl-2,5-dihydropyrrole-2-carbaldehyde

C7H9NO2 — CID 20622946

IUPAC1-acetyl-2,5-dihydropyrrole-2-carbaldehyde
SMILESCC(=O)N1CC=CC1C=O
InChIInChI=1S/C7H9NO2/c1-6(10)8-4-2-3-7(8)5-9/h2-3,5,7H,4H2,1H3
InChIKeyLOKJGBJREZURRS-UHFFFAOYSA-N
MW139.15 g/mol
LogP-0.03
Rot. Bonds1

About 1-acetyl-2,5-dihydropyrrole-2-carbaldehyde

1-acetyl-2,5-dihydropyrrole-2-carbaldehyde (PubChem CID 20622946) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 1-acetyl-2,5-dihydropyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-acetyl-2,5-dihydropyrrole-2-carbaldehyde
PubChem CID20622946
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name1-acetyl-2,5-dihydropyrrole-2-carbaldehyde
SMILESCC(=O)N1CC=CC1C=O
InChIInChI=1S/C7H9NO2/c1-6(10)8-4-2-3-7(8)5-9/h2-3,5,7H,4H2,1H3
InChIKeyLOKJGBJREZURRS-UHFFFAOYSA-N
XLogP-0.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2,5-dihydropyrrole-2-carbaldehyde?
The IUPAC name of 1-acetyl-2,5-dihydropyrrole-2-carbaldehyde (CID 20622946) is 1-acetyl-2,5-dihydropyrrole-2-carbaldehyde.
What is the SMILES notation for 1-acetyl-2,5-dihydropyrrole-2-carbaldehyde?
The canonical SMILES for 1-acetyl-2,5-dihydropyrrole-2-carbaldehyde is CC(=O)N1CC=CC1C=O.
What is the InChIKey of 1-acetyl-2,5-dihydropyrrole-2-carbaldehyde?
The InChIKey is LOKJGBJREZURRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-6(10)8-4-2-3-7(8)5-9/h2-3,5,7H,4H2,1H3.
What are the key properties of 1-acetyl-2,5-dihydropyrrole-2-carbaldehyde?
1-acetyl-2,5-dihydropyrrole-2-carbaldehyde has a molecular weight of 139.15 g/mol, XLogP of -0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2,5-dihydropyrrole-2-carbaldehyde is sourced from PubChem (CID 20622946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).