2-pyridin-2-ylpropanedial

C8H7NO2 — CID 2737245

IUPAC2-pyridin-2-ylpropanedial
SMILESO=CC(C=O)c1ccccn1
InChIInChI=1S/C8H7NO2/c10-5-7(6-11)8-3-1-2-4-9-8/h1-7H
InChIKeyZQMMLUFYTCOQTB-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.56
Rot. Bonds3

About 2-pyridin-2-ylpropanedial

2-pyridin-2-ylpropanedial (PubChem CID 2737245) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 2-pyridin-2-ylpropanedial.

Molecular Properties

Compound Name2-pyridin-2-ylpropanedial
PubChem CID2737245
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name2-pyridin-2-ylpropanedial
SMILESO=CC(C=O)c1ccccn1
InChIInChI=1S/C8H7NO2/c10-5-7(6-11)8-3-1-2-4-9-8/h1-7H
InChIKeyZQMMLUFYTCOQTB-UHFFFAOYSA-N
XLogP0.56
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-pyridin-2-ylpropanedial 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-pyridin-2-ylpropanedial?
The IUPAC name of 2-pyridin-2-ylpropanedial (CID 2737245) is 2-pyridin-2-ylpropanedial.
What is the SMILES notation for 2-pyridin-2-ylpropanedial?
The canonical SMILES for 2-pyridin-2-ylpropanedial is O=CC(C=O)c1ccccn1.
What is the InChIKey of 2-pyridin-2-ylpropanedial?
The InChIKey is ZQMMLUFYTCOQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c10-5-7(6-11)8-3-1-2-4-9-8/h1-7H.
What are the key properties of 2-pyridin-2-ylpropanedial?
2-pyridin-2-ylpropanedial has a molecular weight of 149.15 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylpropanedial is sourced from PubChem (CID 2737245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).