9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one

C8H6IN3O — CID 101439091

IUPAC9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCc1nc(=O)n2cccc(I)c2n1
InChIInChI=1S/C8H6IN3O/c1-5-10-7-6(9)3-2-4-12(7)8(13)11-5/h2-4H,1H3
InChIKeyANEKYIAYIRLFGD-UHFFFAOYSA-N
MW287.06 g/mol
LogP1.00
Rot. Bonds

About 9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one

9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 101439091) has the molecular formula C8H6IN3O and a molecular weight of 287.06 g/mol. Its IUPAC name is 9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID101439091
Molecular FormulaC8H6IN3O
Molecular Weight287.06 g/mol
Exact Mass286.96
IUPAC Name9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCc1nc(=O)n2cccc(I)c2n1
InChIInChI=1S/C8H6IN3O/c1-5-10-7-6(9)3-2-4-12(7)8(13)11-5/h2-4H,1H3
InChIKeyANEKYIAYIRLFGD-UHFFFAOYSA-N
XLogP1.00
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.06
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one (CID 101439091) is 9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one is Cc1nc(=O)n2cccc(I)c2n1.
What is the InChIKey of 9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is ANEKYIAYIRLFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6IN3O/c1-5-10-7-6(9)3-2-4-12(7)8(13)11-5/h2-4H,1H3.
What are the key properties of 9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one?
9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 287.06 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-2-methylpyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 101439091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).