2-iodo-1-methylpyridin-4-one

C6H6INO — CID 143107588

IUPAC2-iodo-1-methylpyridin-4-one
SMILESCn1ccc(=O)cc1I
InChIInChI=1S/C6H6INO/c1-8-3-2-5(9)4-6(8)7/h2-4H,1H3
InChIKeyYQCLQFLLDHHBSP-UHFFFAOYSA-N
MW235.02 g/mol
LogP0.99
Rot. Bonds

About 2-iodo-1-methylpyridin-4-one

2-iodo-1-methylpyridin-4-one (PubChem CID 143107588) has the molecular formula C6H6INO and a molecular weight of 235.02 g/mol. Its IUPAC name is 2-iodo-1-methylpyridin-4-one.

Molecular Properties

Compound Name2-iodo-1-methylpyridin-4-one
PubChem CID143107588
Molecular FormulaC6H6INO
Molecular Weight235.02 g/mol
Exact Mass234.95
IUPAC Name2-iodo-1-methylpyridin-4-one
SMILESCn1ccc(=O)cc1I
InChIInChI=1S/C6H6INO/c1-8-3-2-5(9)4-6(8)7/h2-4H,1H3
InChIKeyYQCLQFLLDHHBSP-UHFFFAOYSA-N
XLogP0.99
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.02
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-iodo-1-methylpyridin-4-one 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-iodo-1-methylpyridin-4-one?
The IUPAC name of 2-iodo-1-methylpyridin-4-one (CID 143107588) is 2-iodo-1-methylpyridin-4-one.
What is the SMILES notation for 2-iodo-1-methylpyridin-4-one?
The canonical SMILES for 2-iodo-1-methylpyridin-4-one is Cn1ccc(=O)cc1I.
What is the InChIKey of 2-iodo-1-methylpyridin-4-one?
The InChIKey is YQCLQFLLDHHBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INO/c1-8-3-2-5(9)4-6(8)7/h2-4H,1H3.
What are the key properties of 2-iodo-1-methylpyridin-4-one?
2-iodo-1-methylpyridin-4-one has a molecular weight of 235.02 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methylpyridin-4-one is sourced from PubChem (CID 143107588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).