5-iodo-2-(4-methoxybutan-2-yl)pyridazin-3-one

C9H13IN2O2 — CID 114553675

IUPAC5-iodo-2-(4-methoxybutan-2-yl)pyridazin-3-one
SMILESCOCCC(C)n1ncc(I)cc1=O
InChIInChI=1S/C9H13IN2O2/c1-7(3-4-14-2)12-9(13)5-8(10)6-11-12/h5-7H,3-4H2,1-2H3
InChIKeyFQWDGUXAGOWUKB-UHFFFAOYSA-N
MW308.12 g/mol
LogP1.45
Rot. Bonds4

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

5-iodo-2-(4-methoxybutan-2-yl)pyridazin-3-one (PubChem CID 114553675) has the molecular formula C9H13IN2O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 5-iodo-2-(4-methoxybutan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-(4-methoxybutan-2-yl)pyridazin-3-one
PubChem CID114553675
Molecular FormulaC9H13IN2O2
Molecular Weight308.12 g/mol
Exact Mass308.00
IUPAC Name5-iodo-2-(4-methoxybutan-2-yl)pyridazin-3-one
SMILESCOCCC(C)n1ncc(I)cc1=O
InChIInChI=1S/C9H13IN2O2/c1-7(3-4-14-2)12-9(13)5-8(10)6-11-12/h5-7H,3-4H2,1-2H3
InChIKeyFQWDGUXAGOWUKB-UHFFFAOYSA-N
XLogP1.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 51.45
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 5-iodo-2-(4-methoxybutan-2-yl)pyridazin-3-one?
The IUPAC name of 5-iodo-2-(4-methoxybutan-2-yl)pyridazin-3-one (CID 114553675) is 5-iodo-2-(4-methoxybutan-2-yl)pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-(4-methoxybutan-2-yl)pyridazin-3-one?
The canonical SMILES for 5-iodo-2-(4-methoxybutan-2-yl)pyridazin-3-one is COCCC(C)n1ncc(I)cc1=O.
What is the InChIKey of 5-iodo-2-(4-methoxybutan-2-yl)pyridazin-3-one?
The InChIKey is FQWDGUXAGOWUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O2/c1-7(3-4-14-2)12-9(13)5-8(10)6-11-12/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-iodo-2-(4-methoxybutan-2-yl)pyridazin-3-one?
5-iodo-2-(4-methoxybutan-2-yl)pyridazin-3-one has a molecular weight of 308.12 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(4-methoxybutan-2-yl)pyridazin-3-one is sourced from PubChem (CID 114553675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).