methyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate

C8H9ClN2O3 — CID 146317934

IUPACmethyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate
SMILESCOC(=O)Cn1nc(Cl)cc(C)c1=O
InChIInChI=1S/C8H9ClN2O3/c1-5-3-6(9)10-11(8(5)13)4-7(12)14-2/h3H,4H2,1-2H3
InChIKeyBNQPQIULRNPEKU-UHFFFAOYSA-N
MW216.62 g/mol
LogP0.38
Rot. Bonds2

About methyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate

methyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate (PubChem CID 146317934) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is methyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate
PubChem CID146317934
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Namemethyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate
SMILESCOC(=O)Cn1nc(Cl)cc(C)c1=O
InChIInChI=1S/C8H9ClN2O3/c1-5-3-6(9)10-11(8(5)13)4-7(12)14-2/h3H,4H2,1-2H3
InChIKeyBNQPQIULRNPEKU-UHFFFAOYSA-N
XLogP0.38
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate?
The IUPAC name of methyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate (CID 146317934) is methyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate?
The canonical SMILES for methyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate is COC(=O)Cn1nc(Cl)cc(C)c1=O.
What is the InChIKey of methyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate?
The InChIKey is BNQPQIULRNPEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-5-3-6(9)10-11(8(5)13)4-7(12)14-2/h3H,4H2,1-2H3.
What are the key properties of methyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate?
methyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate has a molecular weight of 216.62 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-5-methyl-6-oxopyridazin-1-yl)acetate is sourced from PubChem (CID 146317934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).