2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde

C6H7NO2 — CID 143124958

IUPAC2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde
SMILESO=CCN1CC=CC1=O
InChIInChI=1S/C6H7NO2/c8-5-4-7-3-1-2-6(7)9/h1-2,5H,3-4H2
InChIKeySHDZWNLHTNSYLE-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.42
Rot. Bonds2

About 2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde

2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde (PubChem CID 143124958) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde
PubChem CID143124958
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde
SMILESO=CCN1CC=CC1=O
InChIInChI=1S/C6H7NO2/c8-5-4-7-3-1-2-6(7)9/h1-2,5H,3-4H2
InChIKeySHDZWNLHTNSYLE-UHFFFAOYSA-N
XLogP-0.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde 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 2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde?
The IUPAC name of 2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde (CID 143124958) is 2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde.
What is the SMILES notation for 2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde?
The canonical SMILES for 2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde is O=CCN1CC=CC1=O.
What is the InChIKey of 2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde?
The InChIKey is SHDZWNLHTNSYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c8-5-4-7-3-1-2-6(7)9/h1-2,5H,3-4H2.
What are the key properties of 2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde?
2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde has a molecular weight of 125.13 g/mol, XLogP of -0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-2H-pyrrol-1-yl)acetaldehyde is sourced from PubChem (CID 143124958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).