sodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate

C13H10ClN2NaO3 — CID 23684289

IUPACsodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate
SMILESCCc1c(C(=O)[O-])c(=O)cnn1-c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C13H11ClN2O3.Na/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9;/h3-7H,2H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyHMXLBKDRYNCFTJ-UHFFFAOYSA-M
MW300.68 g/mol
LogP-2.18
Rot. Bonds3

About sodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate

sodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate (PubChem CID 23684289) has the molecular formula C13H10ClN2NaO3 and a molecular weight of 300.68 g/mol. Its IUPAC name is sodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Namesodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate
PubChem CID23684289
Molecular FormulaC13H10ClN2NaO3
Molecular Weight300.68 g/mol
Exact Mass300.03
IUPAC Namesodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate
SMILESCCc1c(C(=O)[O-])c(=O)cnn1-c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C13H11ClN2O3.Na/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9;/h3-7H,2H2,1H3,(H,18,19);/q;+1/p-1
InChIKeyHMXLBKDRYNCFTJ-UHFFFAOYSA-M
XLogP-2.18
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.68
LogP ≤ 5-2.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate?
The IUPAC name of sodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate (CID 23684289) is sodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate.
What is the SMILES notation for sodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate?
The canonical SMILES for sodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate is CCc1c(C(=O)[O-])c(=O)cnn1-c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate?
The InChIKey is HMXLBKDRYNCFTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11ClN2O3.Na/c1-2-10-12(13(18)19)11(17)7-15-16(10)9-5-3-8(14)4-6-9;/h3-7H,2H2,1H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate?
sodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate has a molecular weight of 300.68 g/mol, XLogP of -2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-chlorophenyl)-3-ethyl-5-oxopyridazine-4-carboxylate is sourced from PubChem (CID 23684289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).