5-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one

C9H12IN3O2 — CID 99983602

IUPAC5-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one
SMILESNc1cnn(C2CCOCC2)c(=O)c1I
InChIInChI=1S/C9H12IN3O2/c10-8-7(11)5-12-13(9(8)14)6-1-3-15-4-2-6/h5-6H,1-4,11H2
InChIKeyGCBJAPFUCPBZTG-UHFFFAOYSA-N
MW321.12 g/mol
LogP0.78
Rot. Bonds1

About 5-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one

5-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one (PubChem CID 99983602) has the molecular formula C9H12IN3O2 and a molecular weight of 321.12 g/mol. Its IUPAC name is 5-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one.

Molecular Properties

Compound Name5-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one
PubChem CID99983602
Molecular FormulaC9H12IN3O2
Molecular Weight321.12 g/mol
Exact Mass321.00
IUPAC Name5-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one
SMILESNc1cnn(C2CCOCC2)c(=O)c1I
InChIInChI=1S/C9H12IN3O2/c10-8-7(11)5-12-13(9(8)14)6-1-3-15-4-2-6/h5-6H,1-4,11H2
InChIKeyGCBJAPFUCPBZTG-UHFFFAOYSA-N
XLogP0.78
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one?
The IUPAC name of 5-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one (CID 99983602) is 5-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one.
What is the SMILES notation for 5-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one?
The canonical SMILES for 5-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one is Nc1cnn(C2CCOCC2)c(=O)c1I.
What is the InChIKey of 5-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one?
The InChIKey is GCBJAPFUCPBZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O2/c10-8-7(11)5-12-13(9(8)14)6-1-3-15-4-2-6/h5-6H,1-4,11H2.
What are the key properties of 5-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one?
5-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one has a molecular weight of 321.12 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-iodo-2-(oxan-4-yl)pyridazin-3-one is sourced from PubChem (CID 99983602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).