3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid

C14H14N2O4 — CID 62923349

IUPAC3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid
SMILESCc1ccc(=O)n(CCOc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H14N2O4/c1-10-5-6-13(17)16(15-10)7-8-20-12-4-2-3-11(9-12)14(18)19/h2-6,9H,7-8H2,1H3,(H,18,19)
InChIKeyNOXUSAPJHDAVEX-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.33
Rot. Bonds5

About 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid

3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid (PubChem CID 62923349) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid
PubChem CID62923349
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid
SMILESCc1ccc(=O)n(CCOc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H14N2O4/c1-10-5-6-13(17)16(15-10)7-8-20-12-4-2-3-11(9-12)14(18)19/h2-6,9H,7-8H2,1H3,(H,18,19)
InChIKeyNOXUSAPJHDAVEX-UHFFFAOYSA-N
XLogP1.33
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-2-(2-phenoxyethyl)pyridazin-3-one
CID 129259620
3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile
CID 62921784
3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile
CID 62923568
5-methyl-2-[2-(3-methylphenoxy)ethyl]pyrazole-3-carboxylic acid
CID 82301521
6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
CID 7131845
3-[2-(5-methyl-2-oxopyrimidin-1-yl)ethoxy]benzoic acid
CID 63205932
6-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]-2-(2-phenoxyethyl)pyridazin-3-one
CID 38047108
3-(2-indazol-1-ylethoxy)benzoic acid
CID 62141673
3-[2-[3-[3-(2-hydroxyethoxy)phenyl]-6-oxopyridazin-1-yl]ethyl]benzoic acid
CID 174769868
2-[2-(2-acetylphenoxy)ethyl]-6-methylpyridazin-3-one
CID 62923744
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid (CID 62923349) is 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid is Cc1ccc(=O)n(CCOc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid?
The InChIKey is NOXUSAPJHDAVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-10-5-6-13(17)16(15-10)7-8-20-12-4-2-3-11(9-12)14(18)19/h2-6,9H,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid?
3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 62923349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).