1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid

C20H17N4O6+ — CID 135990455

IUPAC1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid
SMILESCc1cc(C(=O)O)ccc1/N=N/c1c(O)[nH]c(=O)c(-[n+]2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C20H16N4O6/c1-10-8-12(19(27)28)5-6-14(10)22-23-15-11(2)16(18(26)21-17(15)25)24-7-3-4-13(9-24)20(29)30/h3-9H,1-2H3,(H3-,21,22,25,26,27,28,29,30)/p+1
InChIKeyKUJGJDUVDBTFKX-UHFFFAOYSA-O
MW409.38 g/mol
LogP2.79
Rot. Bonds5

About 1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid

1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid (PubChem CID 135990455) has the molecular formula C20H17N4O6+ and a molecular weight of 409.38 g/mol. Its IUPAC name is 1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid
PubChem CID135990455
Molecular FormulaC20H17N4O6+
Molecular Weight409.38 g/mol
Exact Mass409.11
IUPAC Name1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid
SMILESCc1cc(C(=O)O)ccc1/N=N/c1c(O)[nH]c(=O)c(-[n+]2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C20H16N4O6/c1-10-8-12(19(27)28)5-6-14(10)22-23-15-11(2)16(18(26)21-17(15)25)24-7-3-4-13(9-24)20(29)30/h3-9H,1-2H3,(H3-,21,22,25,26,27,28,29,30)/p+1
InChIKeyKUJGJDUVDBTFKX-UHFFFAOYSA-O
XLogP2.79
TPSA156.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-4-[(pyridin-4-ylmethyl)-amino]-benzoic acid
CID 6471268
4-(Pyridine-2-amido)benzoic acid
CID 16770258
4-{[1-Methyl-3-oxo-3-(3-pyridinyl)-1-propenyl]amino}benzoic acid
CID 5408044
3-Methyl-4-[(pyridin-3-ylmethyl)-amino]-benzoic acid
CID 6472108
2-[[6-[3-(Dimethylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25187852
2-[[6-[3-(Cyclopropylcarbamoyl)phenyl]-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847426
5-Methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid
CID 46847698
2-[[6-(3-Carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847895
5-Methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid
CID 56968695
N-(4-Carboxyphenyl)nicotinamide 1-oxide
CID 44169
1-{2-[(2-Carboxyphenyl)amino]-2-oxoethyl}pyridinium
CID 16194452
5-Methyl-2-(nicotinamido)benzoic acid
CID 24696936

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid (CID 135990455) is 1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid is Cc1cc(C(=O)O)ccc1/N=N/c1c(O)[nH]c(=O)c(-[n+]2cccc(C(=O)O)c2)c1C.
What is the InChIKey of 1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid?
The InChIKey is KUJGJDUVDBTFKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16N4O6/c1-10-8-12(19(27)28)5-6-14(10)22-23-15-11(2)16(18(26)21-17(15)25)24-7-3-4-13(9-24)20(29)30/h3-9H,1-2H3,(H3-,21,22,25,26,27,28,29,30)/p+1.
What are the key properties of 1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid?
1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid has a molecular weight of 409.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-carboxy-2-methylphenyl)diazenyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 135990455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).