5-iodo-2-methylpyridazin-3-one

C5H5IN2O — CID 11230092

IUPAC5-iodo-2-methylpyridazin-3-one
SMILESCn1ncc(I)cc1=O
InChIInChI=1S/C5H5IN2O/c1-8-5(9)2-4(6)3-7-8/h2-3H,1H3
InChIKeyZZVTUADLCFBPGZ-UHFFFAOYSA-N
MW236.01 g/mol
LogP0.38
Rot. Bonds

About 5-iodo-2-methylpyridazin-3-one

5-iodo-2-methylpyridazin-3-one (PubChem CID 11230092) has the molecular formula C5H5IN2O and a molecular weight of 236.01 g/mol. Its IUPAC name is 5-iodo-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-methylpyridazin-3-one
PubChem CID11230092
Molecular FormulaC5H5IN2O
Molecular Weight236.01 g/mol
Exact Mass235.94
IUPAC Name5-iodo-2-methylpyridazin-3-one
SMILESCn1ncc(I)cc1=O
InChIInChI=1S/C5H5IN2O/c1-8-5(9)2-4(6)3-7-8/h2-3H,1H3
InChIKeyZZVTUADLCFBPGZ-UHFFFAOYSA-N
XLogP0.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.01
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methylpyridazin-3-one?
The IUPAC name of 5-iodo-2-methylpyridazin-3-one (CID 11230092) is 5-iodo-2-methylpyridazin-3-one.
What is the SMILES notation for 5-iodo-2-methylpyridazin-3-one?
The canonical SMILES for 5-iodo-2-methylpyridazin-3-one is Cn1ncc(I)cc1=O.
What is the InChIKey of 5-iodo-2-methylpyridazin-3-one?
The InChIKey is ZZVTUADLCFBPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN2O/c1-8-5(9)2-4(6)3-7-8/h2-3H,1H3.
What are the key properties of 5-iodo-2-methylpyridazin-3-one?
5-iodo-2-methylpyridazin-3-one has a molecular weight of 236.01 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methylpyridazin-3-one is sourced from PubChem (CID 11230092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).