methyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate

C13H10ClFN2O3 — CID 163360959

IUPACmethyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2c(C)cccc2F)c(=O)cc1Cl
InChIInChI=1S/C13H10ClFN2O3/c1-7-4-3-5-9(15)12(7)17-10(18)6-8(14)11(16-17)13(19)20-2/h3-6H,1-2H3
InChIKeyWTZHOZFCCAMSFR-UHFFFAOYSA-N
MW296.69 g/mol
LogP2.12
Rot. Bonds2

About methyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate

methyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 163360959) has the molecular formula C13H10ClFN2O3 and a molecular weight of 296.69 g/mol. Its IUPAC name is methyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID163360959
Molecular FormulaC13H10ClFN2O3
Molecular Weight296.69 g/mol
Exact Mass296.04
IUPAC Namemethyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2c(C)cccc2F)c(=O)cc1Cl
InChIInChI=1S/C13H10ClFN2O3/c1-7-4-3-5-9(15)12(7)17-10(18)6-8(14)11(16-17)13(19)20-2/h3-6H,1-2H3
InChIKeyWTZHOZFCCAMSFR-UHFFFAOYSA-N
XLogP2.12
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 163360959) is methyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2c(C)cccc2F)c(=O)cc1Cl.
What is the InChIKey of methyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is WTZHOZFCCAMSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3/c1-7-4-3-5-9(15)12(7)17-10(18)6-8(14)11(16-17)13(19)20-2/h3-6H,1-2H3.
What are the key properties of methyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate?
methyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 296.69 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-(2-fluoro-6-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 163360959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).