ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

C14H13ClN2O3 — CID 3777338

IUPACethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O
InChIInChI=1S/C14H13ClN2O3/c1-3-20-14(19)13-12(18)8-9(2)17(16-13)11-6-4-10(15)5-7-11/h4-8H,3H2,1-2H3
InChIKeyVHDPEESNYYDSEV-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.37
Rot. Bonds3

About ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 3777338) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID3777338
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Nameethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O
InChIInChI=1S/C14H13ClN2O3/c1-3-20-14(19)13-12(18)8-9(2)17(16-13)11-6-4-10(15)5-7-11/h4-8H,3H2,1-2H3
InChIKeyVHDPEESNYYDSEV-UHFFFAOYSA-N
XLogP2.37
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 3777338) is ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is VHDPEESNYYDSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-3-20-14(19)13-12(18)8-9(2)17(16-13)11-6-4-10(15)5-7-11/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 292.72 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 3777338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).