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

C13H8BrN3O7 — CID 169405168

IUPAC2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(Br)cc2[N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H8BrN3O7/c14-4-1-2-5(6(3-4)17(23)24)7-8(12(19)20)10(15)16-11(18)9(7)13(21)22/h1-3H,(H,19,20)(H,21,22)(H3,15,16,18)
InChIKeyZATYPOCIRWBPRW-UHFFFAOYSA-N
MW398.13 g/mol
LogP1.69
Rot. Bonds4

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

2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405168) has the molecular formula C13H8BrN3O7 and a molecular weight of 398.13 g/mol. Its IUPAC name is 2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405168
Molecular FormulaC13H8BrN3O7
Molecular Weight398.13 g/mol
Exact Mass396.95
IUPAC Name2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(Br)cc2[N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H8BrN3O7/c14-4-1-2-5(6(3-4)17(23)24)7-8(12(19)20)10(15)16-11(18)9(7)13(21)22/h1-3H,(H,19,20)(H,21,22)(H3,15,16,18)
InChIKeyZATYPOCIRWBPRW-UHFFFAOYSA-N
XLogP1.69
TPSA176.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.13
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407228
2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406889
2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405925
2-amino-4-(4-bromo-2-propan-2-ylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406184
2-amino-4-(4-bromophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404956
2-amino-4-(2-hydroxy-5-methoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405883
2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407285
2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405936
2-amino-4-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405949
2-amino-4-(5-bromo-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405782
2-amino-4-(2-bromo-5-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405049
2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405776

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405168) is 2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2ccc(Br)cc2[N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is ZATYPOCIRWBPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O7/c14-4-1-2-5(6(3-4)17(23)24)7-8(12(19)20)10(15)16-11(18)9(7)13(21)22/h1-3H,(H,19,20)(H,21,22)(H3,15,16,18).
What are the key properties of 2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 398.13 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).