4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one

C14H14Cl2IN3O2 — CID 11328505

IUPAC4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one
SMILESCC(C)(Cl)Cn1ncc(OCc2ccc(I)nc2)c(Cl)c1=O
InChIInChI=1S/C14H14Cl2IN3O2/c1-14(2,16)8-20-13(21)12(15)10(6-19-20)22-7-9-3-4-11(17)18-5-9/h3-6H,7-8H2,1-2H3
InChIKeyGICUQIXVWFUPOQ-UHFFFAOYSA-N
MW454.10 g/mol
LogP3.49
Rot. Bonds5

About 4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one

4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one (PubChem CID 11328505) has the molecular formula C14H14Cl2IN3O2 and a molecular weight of 454.10 g/mol. Its IUPAC name is 4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one
PubChem CID11328505
Molecular FormulaC14H14Cl2IN3O2
Molecular Weight454.10 g/mol
Exact Mass452.95
IUPAC Name4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one
SMILESCC(C)(Cl)Cn1ncc(OCc2ccc(I)nc2)c(Cl)c1=O
InChIInChI=1S/C14H14Cl2IN3O2/c1-14(2,16)8-20-13(21)12(15)10(6-19-20)22-7-9-3-4-11(17)18-5-9/h3-6H,7-8H2,1-2H3
InChIKeyGICUQIXVWFUPOQ-UHFFFAOYSA-N
XLogP3.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.10
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one (CID 11328505) is 4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one is CC(C)(Cl)Cn1ncc(OCc2ccc(I)nc2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one?
The InChIKey is GICUQIXVWFUPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2IN3O2/c1-14(2,16)8-20-13(21)12(15)10(6-19-20)22-7-9-3-4-11(17)18-5-9/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one?
4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one has a molecular weight of 454.10 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-chloro-2-methylpropyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 11328505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).