2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid

C14H14N2O4 — CID 82421232

IUPAC2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid
SMILESCc1cc(C)cc(-n2nc(CC(=O)O)c(O)cc2=O)c1
InChIInChI=1S/C14H14N2O4/c1-8-3-9(2)5-10(4-8)16-13(18)7-12(17)11(15-16)6-14(19)20/h3-5,7,17H,6H2,1-2H3,(H,19,20)
InChIKeyNRXMQEQNGCLHHF-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.18
Rot. Bonds3

About 2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid

2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid (PubChem CID 82421232) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid
PubChem CID82421232
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid
SMILESCc1cc(C)cc(-n2nc(CC(=O)O)c(O)cc2=O)c1
InChIInChI=1S/C14H14N2O4/c1-8-3-9(2)5-10(4-8)16-13(18)7-12(17)11(15-16)6-14(19)20/h3-5,7,17H,6H2,1-2H3,(H,19,20)
InChIKeyNRXMQEQNGCLHHF-UHFFFAOYSA-N
XLogP1.18
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,5-difluorophenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid
CID 82421564
2-[1-(2,4-dimethoxyphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid
CID 82422065
5-hydroxy-6-(hydroxymethyl)-2-(2,4,6-trimethylphenyl)pyridazin-3-one
CID 82420083
6-(ethylaminomethyl)-5-hydroxy-2-(3-methylphenyl)pyridazin-3-one
CID 82421725
6-(aminomethyl)-5-hydroxy-2-(2,4,6-trimethylphenyl)pyridazin-3-one
CID 82420094
2-[4-bromo-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetic acid
CID 116818693
2-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419241
2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 79050329
2-(2,4-dimethylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82419188
5-hydroxy-2-(2-methylphenyl)-6-(sulfanylmethyl)pyridazin-3-one
CID 82419557
5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 43542603
2-(3-chloro-4-methylphenyl)-5-hydroxy-6-(sulfanylmethyl)pyridazin-3-one
CID 82419409

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid (CID 82421232) is 2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid is Cc1cc(C)cc(-n2nc(CC(=O)O)c(O)cc2=O)c1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid?
The InChIKey is NRXMQEQNGCLHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8-3-9(2)5-10(4-8)16-13(18)7-12(17)11(15-16)6-14(19)20/h3-5,7,17H,6H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid?
2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetic acid is sourced from PubChem (CID 82421232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).