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

C12H8ClN2NaO3 — CID 23671942

IUPACsodium 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)[O-])nn1-c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C12H9ClN2O3.Na/c1-7-6-10(16)11(12(17)18)14-15(7)9-4-2-8(13)3-5-9;/h2-6H,1H3,(H,17,18);/q;+1/p-1
InChIKeyGDZMROPWAPWWQI-UHFFFAOYSA-M
MW286.65 g/mol
LogP-2.44
Rot. Bonds2

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

sodium 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 23671942) has the molecular formula C12H8ClN2NaO3 and a molecular weight of 286.65 g/mol. Its IUPAC name is sodium 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namesodium 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID23671942
Molecular FormulaC12H8ClN2NaO3
Molecular Weight286.65 g/mol
Exact Mass286.01
IUPAC Namesodium 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)[O-])nn1-c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C12H9ClN2O3.Na/c1-7-6-10(16)11(12(17)18)14-15(7)9-4-2-8(13)3-5-9;/h2-6H,1H3,(H,17,18);/q;+1/p-1
InChIKeyGDZMROPWAPWWQI-UHFFFAOYSA-M
XLogP-2.44
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.65
LogP ≤ 5-2.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of sodium 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 23671942) is sodium 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for sodium 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for sodium 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)[O-])nn1-c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is GDZMROPWAPWWQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9ClN2O3.Na/c1-7-6-10(16)11(12(17)18)14-15(7)9-4-2-8(13)3-5-9;/h2-6H,1H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
sodium 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 286.65 g/mol, XLogP of -2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 23671942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).