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

C14H9BrN2O7 — CID 169407841

IUPAC2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(C(=O)O)c(Br)c2)c1C(=O)O
InChIInChI=1S/C14H9BrN2O7/c15-6-3-4(1-2-5(6)12(19)20)7-8(13(21)22)10(16)17-11(18)9(7)14(23)24/h1-3H,(H,19,20)(H,21,22)(H,23,24)(H3,16,17,18)
InChIKeyYIKGJPGGBLWSQJ-UHFFFAOYSA-N
MW397.14 g/mol
LogP1.48
Rot. Bonds4

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

2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407841) has the molecular formula C14H9BrN2O7 and a molecular weight of 397.14 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407841
Molecular FormulaC14H9BrN2O7
Molecular Weight397.14 g/mol
Exact Mass395.96
IUPAC Name2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(C(=O)O)c(Br)c2)c1C(=O)O
InChIInChI=1S/C14H9BrN2O7/c15-6-3-4(1-2-5(6)12(19)20)7-8(13(21)22)10(16)17-11(18)9(7)14(23)24/h1-3H,(H,19,20)(H,21,22)(H,23,24)(H3,16,17,18)
InChIKeyYIKGJPGGBLWSQJ-UHFFFAOYSA-N
XLogP1.48
TPSA170.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.14
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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-bromo-4-propan-2-yloxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406467
2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405328
2-amino-4-(3-chloro-4-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405280
2-amino-4-(3-bromo-5-fluoro-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407439
[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-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407793
2-amino-4-(4-hydroxy-3-methoxycarbonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405156
2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405231
2-amino-4-(2-bromo-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405049
2-amino-4-[3-(3-chlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405860

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407841) is 2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2ccc(C(=O)O)c(Br)c2)c1C(=O)O.
What is the InChIKey of 2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is YIKGJPGGBLWSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O7/c15-6-3-4(1-2-5(6)12(19)20)7-8(13(21)22)10(16)17-11(18)9(7)14(23)24/h1-3H,(H,19,20)(H,21,22)(H,23,24)(H3,16,17,18).
What are the key properties of 2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 397.14 g/mol, XLogP of 1.48, 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-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).