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

C15H13BrN2O6 — CID 169405924

IUPAC2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCc1cc(Br)c(O)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1
InChIInChI=1S/C15H13BrN2O6/c1-2-5-3-6(11(19)7(16)4-5)8-9(14(21)22)12(17)18-13(20)10(8)15(23)24/h3-4,19H,2H2,1H3,(H,21,22)(H,23,24)(H3,17,18,20)
InChIKeyNQNFWRGYAXWFOH-UHFFFAOYSA-N
MW397.18 g/mol
LogP2.05
Rot. Bonds4

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

2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405924) has the molecular formula C15H13BrN2O6 and a molecular weight of 397.18 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405924
Molecular FormulaC15H13BrN2O6
Molecular Weight397.18 g/mol
Exact Mass396.00
IUPAC Name2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCc1cc(Br)c(O)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1
InChIInChI=1S/C15H13BrN2O6/c1-2-5-3-6(11(19)7(16)4-5)8-9(14(21)22)12(17)18-13(20)10(8)15(23)24/h3-4,19H,2H2,1H3,(H,21,22)(H,23,24)(H3,17,18,20)
InChIKeyNQNFWRGYAXWFOH-UHFFFAOYSA-N
XLogP2.05
TPSA153.71 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405383
2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407796
2-amino-4-[4-(4-ethylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406962
2-amino-4-(2,4-dibromo-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407448
2-amino-4-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407846
2-amino-4-(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406484
2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405925
2-amino-4-(2-bromo-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405049
2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407046
2-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407064
2-amino-4-[3-(4-ethylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405745
2-amino-4-[4-(diethylamino)-2-hydroxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405002

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405924) is 2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CCc1cc(Br)c(O)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1.
What is the InChIKey of 2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is NQNFWRGYAXWFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O6/c1-2-5-3-6(11(19)7(16)4-5)8-9(14(21)22)12(17)18-13(20)10(8)15(23)24/h3-4,19H,2H2,1H3,(H,21,22)(H,23,24)(H3,17,18,20).
What are the key properties of 2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 397.18 g/mol, XLogP of 2.05, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).