2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one

C16H10Cl2IN3O2 — CID 3078729

IUPAC2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one
SMILESO=c1c(I)c(OCc2ccc(Cl)nc2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl2IN3O2/c17-11-2-4-12(5-3-11)22-16(23)15(19)13(8-21-22)24-9-10-1-6-14(18)20-7-10/h1-8H,9H2
InChIKeyZZFOENAIFUEYJP-UHFFFAOYSA-N
MW474.09 g/mol
LogP4.12
Rot. Bonds4

About 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one

2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one (PubChem CID 3078729) has the molecular formula C16H10Cl2IN3O2 and a molecular weight of 474.09 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one
PubChem CID3078729
Molecular FormulaC16H10Cl2IN3O2
Molecular Weight474.09 g/mol
Exact Mass472.92
IUPAC Name2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one
SMILESO=c1c(I)c(OCc2ccc(Cl)nc2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl2IN3O2/c17-11-2-4-12(5-3-11)22-16(23)15(19)13(8-21-22)24-9-10-1-6-14(18)20-7-10/h1-8H,9H2
InChIKeyZZFOENAIFUEYJP-UHFFFAOYSA-N
XLogP4.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.09
LogP ≤ 54.12
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 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one (CID 3078729) is 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one is O=c1c(I)c(OCc2ccc(Cl)nc2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one?
The InChIKey is ZZFOENAIFUEYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2IN3O2/c17-11-2-4-12(5-3-11)22-16(23)15(19)13(8-21-22)24-9-10-1-6-14(18)20-7-10/h1-8H,9H2.
What are the key properties of 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one?
2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one has a molecular weight of 474.09 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[(6-chloro-3-pyridinyl)methoxy]-4-iodopyridazin-3-one is sourced from PubChem (CID 3078729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).