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

C15H12BrN3O9 — CID 169405936

IUPAC2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cc([N+](=O)[O-])c(Br)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OC
InChIInChI=1S/C15H12BrN3O9/c1-27-5-3-4(19(25)26)10(16)7(11(5)28-2)6-8(14(21)22)12(17)18-13(20)9(6)15(23)24/h3H,1-2H3,(H,21,22)(H,23,24)(H3,17,18,20)
InChIKeyNKFQGQCHGIUSJF-UHFFFAOYSA-N
MW458.18 g/mol
LogP1.71
Rot. Bonds6

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

2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405936) has the molecular formula C15H12BrN3O9 and a molecular weight of 458.18 g/mol. Its IUPAC name is 2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405936
Molecular FormulaC15H12BrN3O9
Molecular Weight458.18 g/mol
Exact Mass456.98
IUPAC Name2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cc([N+](=O)[O-])c(Br)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OC
InChIInChI=1S/C15H12BrN3O9/c1-27-5-3-4(19(25)26)10(16)7(11(5)28-2)6-8(14(21)22)12(17)18-13(20)9(6)15(23)24/h3H,1-2H3,(H,21,22)(H,23,24)(H3,17,18,20)
InChIKeyNKFQGQCHGIUSJF-UHFFFAOYSA-N
XLogP1.71
TPSA195.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.18
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405937
2-amino-4-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405949
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-hydroxy-5-methoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405883
2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406508
2-amino-4-(2-bromo-6-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405429
2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405168
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-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407313
2-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407064
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405936) is 2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1cc([N+](=O)[O-])c(Br)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OC.
What is the InChIKey of 2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is NKFQGQCHGIUSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O9/c1-27-5-3-4(19(25)26)10(16)7(11(5)28-2)6-8(14(21)22)12(17)18-13(20)9(6)15(23)24/h3H,1-2H3,(H,21,22)(H,23,24)(H3,17,18,20).
What are the key properties of 2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 458.18 g/mol, XLogP of 1.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).