2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one

C16H7ClF4N4O4 — CID 18364638

IUPAC2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one
SMILESO=c1cc(C(F)(F)F)cnn1-c1cc(Oc2ncccc2[N+](=O)[O-])c(Cl)cc1F
InChIInChI=1S/C16H7ClF4N4O4/c17-9-5-10(18)12(24-14(26)4-8(7-23-24)16(19,20)21)6-13(9)29-15-11(25(27)28)2-1-3-22-15/h1-7H
InChIKeyZOWCZJNPZFGQPJ-UHFFFAOYSA-N
MW430.70 g/mol
LogP4.14
Rot. Bonds4

About 2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one

2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one (PubChem CID 18364638) has the molecular formula C16H7ClF4N4O4 and a molecular weight of 430.70 g/mol. Its IUPAC name is 2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one
PubChem CID18364638
Molecular FormulaC16H7ClF4N4O4
Molecular Weight430.70 g/mol
Exact Mass430.01
IUPAC Name2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one
SMILESO=c1cc(C(F)(F)F)cnn1-c1cc(Oc2ncccc2[N+](=O)[O-])c(Cl)cc1F
InChIInChI=1S/C16H7ClF4N4O4/c17-9-5-10(18)12(24-14(26)4-8(7-23-24)16(19,20)21)6-13(9)29-15-11(25(27)28)2-1-3-22-15/h1-7H
InChIKeyZOWCZJNPZFGQPJ-UHFFFAOYSA-N
XLogP4.14
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.70
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-5-(trifluoromethyl)pyridazin-3-one
CID 139895632
3-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
CID 18364639
methyl 2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]benzoate
CID 176895337
methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate
CID 91378493
2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 14839054
1-amino-3-[4-chloro-2-fluoro-5-[(5-nitro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 12054393
methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 18619210
3-[4-chloro-2-fluoro-5-[[2-(2-oxopropoxy)-3-pyridinyl]oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 123207843
ethyl 2-[2-chloro-4-fluoro-5-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenyl]sulfanylpropanoate
CID 22508469
[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl] acetate
CID 70151063
3-chloro-2-(4-methyl-2-nitrophenoxy)-5-(trifluoromethyl)pyridine
CID 24507947
ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane
CID 174637798

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one (CID 18364638) is 2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one is O=c1cc(C(F)(F)F)cnn1-c1cc(Oc2ncccc2[N+](=O)[O-])c(Cl)cc1F.
What is the InChIKey of 2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one?
The InChIKey is ZOWCZJNPZFGQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF4N4O4/c17-9-5-10(18)12(24-14(26)4-8(7-23-24)16(19,20)21)6-13(9)29-15-11(25(27)28)2-1-3-22-15/h1-7H.
What are the key properties of 2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one?
2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one has a molecular weight of 430.70 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-fluoro-5-[(3-nitro-2-pyridinyl)oxy]phenyl]-5-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 18364638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).