2-oxo-3H-pyridine-4-carbaldehyde

C6H5NO2 — CID 91254426

IUPAC2-oxo-3H-pyridine-4-carbaldehyde
SMILESO=CC1=CC=NC(=O)C1
InChIInChI=1S/C6H5NO2/c8-4-5-1-2-7-6(9)3-5/h1-2,4H,3H2
InChIKeyKPWZMXSALQACPB-UHFFFAOYSA-N
MW123.11 g/mol
LogP0.11
Rot. Bonds1

About 2-oxo-3H-pyridine-4-carbaldehyde

2-oxo-3H-pyridine-4-carbaldehyde (PubChem CID 91254426) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is 2-oxo-3H-pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-oxo-3H-pyridine-4-carbaldehyde
PubChem CID91254426
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Name2-oxo-3H-pyridine-4-carbaldehyde
SMILESO=CC1=CC=NC(=O)C1
InChIInChI=1S/C6H5NO2/c8-4-5-1-2-7-6(9)3-5/h1-2,4H,3H2
InChIKeyKPWZMXSALQACPB-UHFFFAOYSA-N
XLogP0.11
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-oxo-3H-pyridine-4-carbaldehyde 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-oxo-3H-pyridine-4-carbaldehyde?
The IUPAC name of 2-oxo-3H-pyridine-4-carbaldehyde (CID 91254426) is 2-oxo-3H-pyridine-4-carbaldehyde.
What is the SMILES notation for 2-oxo-3H-pyridine-4-carbaldehyde?
The canonical SMILES for 2-oxo-3H-pyridine-4-carbaldehyde is O=CC1=CC=NC(=O)C1.
What is the InChIKey of 2-oxo-3H-pyridine-4-carbaldehyde?
The InChIKey is KPWZMXSALQACPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c8-4-5-1-2-7-6(9)3-5/h1-2,4H,3H2.
What are the key properties of 2-oxo-3H-pyridine-4-carbaldehyde?
2-oxo-3H-pyridine-4-carbaldehyde has a molecular weight of 123.11 g/mol, XLogP of 0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3H-pyridine-4-carbaldehyde is sourced from PubChem (CID 91254426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).