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

C14H14Cl2IN3O2 — CID 154239603

IUPAC4-chloro-2-(2-chlorobutyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one
SMILESCCC(Cl)Cn1ncc(OCc2ccc(I)nc2)c(Cl)c1=O
InChIInChI=1S/C14H14Cl2IN3O2/c1-2-10(15)7-20-14(21)13(16)11(6-19-20)22-8-9-3-4-12(17)18-5-9/h3-6,10H,2,7-8H2,1H3
InChIKeyKIPBHBPWUGCNIJ-UHFFFAOYSA-N
MW454.10 g/mol
LogP3.49
Rot. Bonds6

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

4-chloro-2-(2-chlorobutyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one (PubChem CID 154239603) has the molecular formula C14H14Cl2IN3O2 and a molecular weight of 454.10 g/mol. Its IUPAC name is 4-chloro-2-(2-chlorobutyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2-chlorobutyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one
PubChem CID154239603
Molecular FormulaC14H14Cl2IN3O2
Molecular Weight454.10 g/mol
Exact Mass452.95
IUPAC Name4-chloro-2-(2-chlorobutyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one
SMILESCCC(Cl)Cn1ncc(OCc2ccc(I)nc2)c(Cl)c1=O
InChIInChI=1S/C14H14Cl2IN3O2/c1-2-10(15)7-20-14(21)13(16)11(6-19-20)22-8-9-3-4-12(17)18-5-9/h3-6,10H,2,7-8H2,1H3
InChIKeyKIPBHBPWUGCNIJ-UHFFFAOYSA-N
XLogP3.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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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Related Compounds

2-(tert-butyl)-4-chloro-5-((5-((2-fluoroethoxy)methyl)pyridin-2-yl)methoxy)pyridazin-3(2H)-one
CID 73293245
3(2H)-Pyridazinone, 2-(4-chlorophenyl)-5-((6-chloro-3-pyridinyl)methoxy)-4-iodo-
CID 3078729
3(2H)-Pyridazinone, 4-chloro-2-(3,4-dichlorophenyl)-5-((6-iodo-3-pyridinyl)methoxy)-
CID 3078724
3(2H)-Pyridazinone, 4-chloro-2-(4-chlorophenyl)-5-((6-iodo-3-pyridinyl)methoxy)-
CID 3078725
1-(2-methyl-5-pyridin-3-yl-2H-1,3,4-oxadiazol-3-yl)ethanone
CID 56834974
2-Tert-butyl-4-chloro-5-[[6-(2-fluoroethoxymethyl)-3-pyridinyl]methoxy]pyridazin-3-one
CID 118300371
4-Chloro-5-[[6-(3-fluoropropoxy)-3-pyridinyl]methoxy]-2-propan-2-ylpyridazin-3-one
CID 123331398
2-Tert-butyl-4-chloro-5-[[6-(4-fluorobutyl)-3-pyridinyl]methoxy]pyridazin-3-one
CID 144572042
2-Tert-butyl-4-chloro-5-[[6-[3-(2-fluoroethoxy)propyl]-3-pyridinyl]methoxy]pyridazin-3-one
CID 170124989
4-chloro-2-(4-chlorophenyl)-5-{(6-chloro-3-pyridyl)-methyloxy}-3(2H)-pyridazinone
CID 3639225
4-chloro-2-(2-chloro-2-methylpropyl)-5-[(2-iodo-5-pyridyl)methoxy]-3(2H)-pyridazinone
CID 11328505
6-Methyl-2-pyridin-3-yl-1,3-oxazin-4-one
CID 12263951

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chlorobutyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2-chlorobutyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one (CID 154239603) is 4-chloro-2-(2-chlorobutyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2-chlorobutyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2-chlorobutyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one is CCC(Cl)Cn1ncc(OCc2ccc(I)nc2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-(2-chlorobutyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one?
The InChIKey is KIPBHBPWUGCNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2IN3O2/c1-2-10(15)7-20-14(21)13(16)11(6-19-20)22-8-9-3-4-12(17)18-5-9/h3-6,10H,2,7-8H2,1H3.
What are the key properties of 4-chloro-2-(2-chlorobutyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one?
4-chloro-2-(2-chlorobutyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one has a molecular weight of 454.10 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-chlorobutyl)-5-[(6-iodo-3-pyridinyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 154239603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).