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

C16H9Cl3IN3O2 — CID 3078724

IUPAC4-chloro-2-(3,4-dichlorophenyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one
SMILESO=c1c(Cl)c(OCc2ccc(I)nc2)cnn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H9Cl3IN3O2/c17-11-3-2-10(5-12(11)18)23-16(24)15(19)13(7-22-23)25-8-9-1-4-14(20)21-6-9/h1-7H,8H2
InChIKeyJJGOVOLGDBTXSY-UHFFFAOYSA-N
MW508.53 g/mol
LogP4.77
Rot. Bonds4

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

4-chloro-2-(3,4-dichlorophenyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one (PubChem CID 3078724) has the molecular formula C16H9Cl3IN3O2 and a molecular weight of 508.53 g/mol. Its IUPAC name is 4-chloro-2-(3,4-dichlorophenyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(3,4-dichlorophenyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one
PubChem CID3078724
Molecular FormulaC16H9Cl3IN3O2
Molecular Weight508.53 g/mol
Exact Mass506.88
IUPAC Name4-chloro-2-(3,4-dichlorophenyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one
SMILESO=c1c(Cl)c(OCc2ccc(I)nc2)cnn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H9Cl3IN3O2/c17-11-3-2-10(5-12(11)18)23-16(24)15(19)13(7-22-23)25-8-9-1-4-14(20)21-6-9/h1-7H,8H2
InChIKeyJJGOVOLGDBTXSY-UHFFFAOYSA-N
XLogP4.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(3,4-dichlorophenyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(3,4-dichlorophenyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one (CID 3078724) is 4-chloro-2-(3,4-dichlorophenyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(3,4-dichlorophenyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(3,4-dichlorophenyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one is O=c1c(Cl)c(OCc2ccc(I)nc2)cnn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-chloro-2-(3,4-dichlorophenyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one?
The InChIKey is JJGOVOLGDBTXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3IN3O2/c17-11-3-2-10(5-12(11)18)23-16(24)15(19)13(7-22-23)25-8-9-1-4-14(20)21-6-9/h1-7H,8H2.
What are the key properties of 4-chloro-2-(3,4-dichlorophenyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one?
4-chloro-2-(3,4-dichlorophenyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one has a molecular weight of 508.53 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,4-dichlorophenyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 3078724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).