2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde

C6H7NO2 — CID 174649716

IUPAC2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1=CCCN1
InChIInChI=1S/C6H7NO2/c8-4-6(9)5-2-1-3-7-5/h2,4,7H,1,3H2
InChIKeyWUGSXLFTSSCFJK-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.37
Rot. Bonds2

About 2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde

2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde (PubChem CID 174649716) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde
PubChem CID174649716
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1=CCCN1
InChIInChI=1S/C6H7NO2/c8-4-6(9)5-2-1-3-7-5/h2,4,7H,1,3H2
InChIKeyWUGSXLFTSSCFJK-UHFFFAOYSA-N
XLogP-0.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde (CID 174649716) is 2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde is O=CC(=O)C1=CCCN1.
What is the InChIKey of 2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde?
The InChIKey is WUGSXLFTSSCFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c8-4-6(9)5-2-1-3-7-5/h2,4,7H,1,3H2.
What are the key properties of 2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde?
2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde has a molecular weight of 125.13 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-pyrrol-5-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174649716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).