2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid

C19H15N3O6 — CID 108798252

IUPAC2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid
SMILESCc1cccc(-n2nc(C(=O)Nc3ccc(O)c(C(=O)O)c3)c(O)cc2=O)c1
InChIInChI=1S/C19H15N3O6/c1-10-3-2-4-12(7-10)22-16(25)9-15(24)17(21-22)18(26)20-11-5-6-14(23)13(8-11)19(27)28/h2-9,23-24H,1H3,(H,20,26)(H,27,28)
InChIKeyJLYNPAYIBPSBCQ-UHFFFAOYSA-N
MW381.34 g/mol
LogP1.90
Rot. Bonds4

About 2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid

2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid (PubChem CID 108798252) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is 2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid
PubChem CID108798252
Molecular FormulaC19H15N3O6
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Name2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid
SMILESCc1cccc(-n2nc(C(=O)Nc3ccc(O)c(C(=O)O)c3)c(O)cc2=O)c1
InChIInChI=1S/C19H15N3O6/c1-10-3-2-4-12(7-10)22-16(25)9-15(24)17(21-22)18(26)20-11-5-6-14(23)13(8-11)19(27)28/h2-9,23-24H,1H3,(H,20,26)(H,27,28)
InChIKeyJLYNPAYIBPSBCQ-UHFFFAOYSA-N
XLogP1.90
TPSA141.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-(3-methylphenyl)-6-oxo-N-(4-phenoxyphenyl)pyridazine-3-carboxamide
CID 108785020
4-hydroxy-1-(3-methylphenyl)-6-oxo-N-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 108798228
4-hydroxy-1-(3-methylphenyl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 108809192
4-hydroxy-1-(3-methylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-6-oxopyridazine-3-carboxamide
CID 108809251
4-hydroxy-1-(3-methylphenyl)-N-[4-(2-methylpropylsulfamoyl)phenyl]-6-oxopyridazine-3-carboxamide
CID 108798296
4-hydroxy-1-(3-methylphenyl)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-6-oxopyridazine-3-carboxamide
CID 108809208
N-(2,4-dioxo-1H-pyrimidin-5-yl)-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108785157
4-hydroxy-1-(3-methylphenyl)-6-oxo-N-(2-propan-2-ylphenyl)pyridazine-3-carboxamide
CID 108784965
2-[[2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]acetyl]amino]acetic acid
CID 108785094
5-[[1-(4-bromophenyl)-4-hydroxy-6-oxopyridazine-3-carbonyl]amino]-2-chlorobenzoic acid
CID 108803869
2-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]pentanedioic acid
CID 108785089
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 108798395

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid (CID 108798252) is 2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid is Cc1cccc(-n2nc(C(=O)Nc3ccc(O)c(C(=O)O)c3)c(O)cc2=O)c1.
What is the InChIKey of 2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid?
The InChIKey is JLYNPAYIBPSBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6/c1-10-3-2-4-12(7-10)22-16(25)9-15(24)17(21-22)18(26)20-11-5-6-14(23)13(8-11)19(27)28/h2-9,23-24H,1H3,(H,20,26)(H,27,28).
What are the key properties of 2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid?
2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid has a molecular weight of 381.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[4-hydroxy-1-(3-methylphenyl)-6-oxopyridazine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 108798252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).