2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid

C13H10N2O8S — CID 169405007

IUPAC2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccccc2S(=O)(=O)O)c1C(=O)O
InChIInChI=1S/C13H10N2O8S/c14-10-8(12(17)18)7(9(13(19)20)11(16)15-10)5-3-1-2-4-6(5)24(21,22)23/h1-4H,(H,17,18)(H,19,20)(H3,14,15,16)(H,21,22,23)
InChIKeyLVUSMKIZHAMLTR-UHFFFAOYSA-N
MW354.30 g/mol
LogP0.27
Rot. Bonds4

About 2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid

2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405007) has the molecular formula C13H10N2O8S and a molecular weight of 354.30 g/mol. Its IUPAC name is 2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405007
Molecular FormulaC13H10N2O8S
Molecular Weight354.30 g/mol
Exact Mass354.02
IUPAC Name2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccccc2S(=O)(=O)O)c1C(=O)O
InChIInChI=1S/C13H10N2O8S/c14-10-8(12(17)18)7(9(13(19)20)11(16)15-10)5-3-1-2-4-6(5)24(21,22)23/h1-4H,(H,17,18)(H,19,20)(H3,14,15,16)(H,21,22,23)
InChIKeyLVUSMKIZHAMLTR-UHFFFAOYSA-N
XLogP0.27
TPSA187.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[2-(benzenesulfonyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406058
2-amino-4-(2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404968
2-amino-4-(2-fluoro-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405271
2-amino-4-[4-(2-chlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405394
2-amino-4-[2-(3,5-difluorophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407952
2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405681
2-amino-4-[2-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406692
2-amino-4-[2-(4-ethoxycarbonylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407671
2-amino-4-(2,4-difluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405053
2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404976
9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
CID 154171939
2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406089

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid (CID 169405007) is 2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2ccccc2S(=O)(=O)O)c1C(=O)O.
What is the InChIKey of 2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is LVUSMKIZHAMLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O8S/c14-10-8(12(17)18)7(9(13(19)20)11(16)15-10)5-3-1-2-4-6(5)24(21,22)23/h1-4H,(H,17,18)(H,19,20)(H3,14,15,16)(H,21,22,23).
What are the key properties of 2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid?
2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 354.30 g/mol, XLogP of 0.27, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).