methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate

C14H13ClN2O3 — CID 63952442

IUPACmethyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(Cl)ccc2C)cc(C)c1=O
InChIInChI=1S/C14H13ClN2O3/c1-8-4-5-10(15)6-11(8)17-7-9(2)13(18)12(16-17)14(19)20-3/h4-7H,1-3H3
InChIKeyWEDIDKCNDSEQOG-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.29
Rot. Bonds2

About methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate

methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 63952442) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
PubChem CID63952442
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Namemethyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(Cl)ccc2C)cc(C)c1=O
InChIInChI=1S/C14H13ClN2O3/c1-8-4-5-10(15)6-11(8)17-7-9(2)13(18)12(16-17)14(19)20-3/h4-7H,1-3H3
InChIKeyWEDIDKCNDSEQOG-UHFFFAOYSA-N
XLogP2.29
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate (CID 63952442) is methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2cc(Cl)ccc2C)cc(C)c1=O.
What is the InChIKey of methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is WEDIDKCNDSEQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-8-4-5-10(15)6-11(8)17-7-9(2)13(18)12(16-17)14(19)20-3/h4-7H,1-3H3.
What are the key properties of methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 292.72 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 63952442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).