methyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate

C8H7ClF2N2O3 — CID 162728088

IUPACmethyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(Cl)c(C(F)F)c1=O
InChIInChI=1S/C8H7ClF2N2O3/c1-16-5(14)3-13-8(15)6(7(10)11)4(9)2-12-13/h2,7H,3H2,1H3
InChIKeyZLHNZUQEZULMLW-UHFFFAOYSA-N
MW252.60 g/mol
LogP1.01
Rot. Bonds3

About methyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate

methyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate (PubChem CID 162728088) has the molecular formula C8H7ClF2N2O3 and a molecular weight of 252.60 g/mol. Its IUPAC name is methyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate
PubChem CID162728088
Molecular FormulaC8H7ClF2N2O3
Molecular Weight252.60 g/mol
Exact Mass252.01
IUPAC Namemethyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(Cl)c(C(F)F)c1=O
InChIInChI=1S/C8H7ClF2N2O3/c1-16-5(14)3-13-8(15)6(7(10)11)4(9)2-12-13/h2,7H,3H2,1H3
InChIKeyZLHNZUQEZULMLW-UHFFFAOYSA-N
XLogP1.01
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.60
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate (CID 162728088) is methyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(Cl)c(C(F)F)c1=O.
What is the InChIKey of methyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is ZLHNZUQEZULMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF2N2O3/c1-16-5(14)3-13-8(15)6(7(10)11)4(9)2-12-13/h2,7H,3H2,1H3.
What are the key properties of methyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 252.60 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-5-(difluoromethyl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 162728088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).