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

C13H10N2O7 — CID 169405328

IUPAC2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cc(O)cc(O)c2)c1C(=O)O
InChIInChI=1S/C13H10N2O7/c14-10-8(12(19)20)7(9(13(21)22)11(18)15-10)4-1-5(16)3-6(17)2-4/h1-3,16-17H,(H,19,20)(H,21,22)(H3,14,15,18)
InChIKeyQBTAVLPHLCKKQV-UHFFFAOYSA-N
MW306.23 g/mol
LogP0.43
Rot. Bonds3

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

2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405328) has the molecular formula C13H10N2O7 and a molecular weight of 306.23 g/mol. Its IUPAC name is 2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405328
Molecular FormulaC13H10N2O7
Molecular Weight306.23 g/mol
Exact Mass306.05
IUPAC Name2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cc(O)cc(O)c2)c1C(=O)O
InChIInChI=1S/C13H10N2O7/c14-10-8(12(19)20)7(9(13(21)22)11(18)15-10)4-1-5(16)3-6(17)2-4/h1-3,16-17H,(H,19,20)(H,21,22)(H3,14,15,18)
InChIKeyQBTAVLPHLCKKQV-UHFFFAOYSA-N
XLogP0.43
TPSA173.94 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.23
LogP ≤ 50.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(4-bromophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404956
2-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407946
2-amino-4-(3-chloro-4-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405280
2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407841
[4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide
CID 169405264
2-amino-4-(3-chloro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407864
2-amino-4-[4-(4-ethylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406962
2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404976
2-amino-4-(4-hydroxy-3-methoxycarbonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405156
2-amino-4-[3,4-bis(phenylmethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405035
2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405231
2-amino-6-oxo-4-(4-propylphenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169405392

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405328) is 2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2cc(O)cc(O)c2)c1C(=O)O.
What is the InChIKey of 2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is QBTAVLPHLCKKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O7/c14-10-8(12(19)20)7(9(13(21)22)11(18)15-10)4-1-5(16)3-6(17)2-4/h1-3,16-17H,(H,19,20)(H,21,22)(H3,14,15,18).
What are the key properties of 2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 306.23 g/mol, XLogP of 0.43, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).