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

C15H12BrN3O8 — CID 169405947

IUPAC2-amino-4-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCc1c(Br)c(O)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H12BrN3O8/c1-3-5(11(20)9(16)4(2)10(3)19(26)27)6-7(14(22)23)12(17)18-13(21)8(6)15(24)25/h20H,1-2H3,(H,22,23)(H,24,25)(H3,17,18,21)
InChIKeyBMGRCSFRYZSDJG-UHFFFAOYSA-N
MW442.18 g/mol
LogP2.01
Rot. Bonds4

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

2-amino-4-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405947) has the molecular formula C15H12BrN3O8 and a molecular weight of 442.18 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405947
Molecular FormulaC15H12BrN3O8
Molecular Weight442.18 g/mol
Exact Mass440.98
IUPAC Name2-amino-4-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCc1c(Br)c(O)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H12BrN3O8/c1-3-5(11(20)9(16)4(2)10(3)19(26)27)6-7(14(22)23)12(17)18-13(21)8(6)15(24)25/h20H,1-2H3,(H,22,23)(H,24,25)(H3,17,18,21)
InChIKeyBMGRCSFRYZSDJG-UHFFFAOYSA-N
XLogP2.01
TPSA196.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.18
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405925
2-amino-4-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405949
2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405936
2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405168
2-amino-4-(2-hydroxy-5-methoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405883
2-amino-4-(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406484
2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406889
2-amino-4-[2-nitro-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407835
2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405937
2-amino-4-(2-bromo-6-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405429
2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407228
2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407285

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405947) is 2-amino-4-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Cc1c(Br)c(O)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is BMGRCSFRYZSDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O8/c1-3-5(11(20)9(16)4(2)10(3)19(26)27)6-7(14(22)23)12(17)18-13(21)8(6)15(24)25/h20H,1-2H3,(H,22,23)(H,24,25)(H3,17,18,21).
What are the key properties of 2-amino-4-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 442.18 g/mol, XLogP of 2.01, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-2-hydroxy-4,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).