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

C13H7BrFIN2O5 — CID 169407921

IUPAC2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cc(F)c(I)cc2Br)c1C(=O)O
InChIInChI=1S/C13H7BrFIN2O5/c14-4-2-6(16)5(15)1-3(4)7-8(12(20)21)10(17)18-11(19)9(7)13(22)23/h1-2H,(H,20,21)(H,22,23)(H3,17,18,19)
InChIKeyCYAVMMPDQHFAIZ-UHFFFAOYSA-N
MW497.01 g/mol
LogP2.53
Rot. Bonds3

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

2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407921) has the molecular formula C13H7BrFIN2O5 and a molecular weight of 497.01 g/mol. Its IUPAC name is 2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407921
Molecular FormulaC13H7BrFIN2O5
Molecular Weight497.01 g/mol
Exact Mass495.86
IUPAC Name2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cc(F)c(I)cc2Br)c1C(=O)O
InChIInChI=1S/C13H7BrFIN2O5/c14-4-2-6(16)5(15)1-3(4)7-8(12(20)21)10(17)18-11(19)9(7)13(22)23/h1-2H,(H,20,21)(H,22,23)(H3,17,18,19)
InChIKeyCYAVMMPDQHFAIZ-UHFFFAOYSA-N
XLogP2.53
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.01
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(2-bromo-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405049
2-amino-4-(2,4-dibromo-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407448
2-amino-4-(2,4-difluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405053
2-amino-4-(2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404968
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-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407046
2-amino-4-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407846
2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407048
2-amino-4-(2-chloro-4-fluoro-5-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407433
2-amino-4-(3-bromo-5-fluoro-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407439
2-amino-4-(4-fluoro-2-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405149

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407921) is 2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2cc(F)c(I)cc2Br)c1C(=O)O.
What is the InChIKey of 2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is CYAVMMPDQHFAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFIN2O5/c14-4-2-6(16)5(15)1-3(4)7-8(12(20)21)10(17)18-11(19)9(7)13(22)23/h1-2H,(H,20,21)(H,22,23)(H3,17,18,19).
What are the key properties of 2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 497.01 g/mol, XLogP of 2.53, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).