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

C14H10BrN3O8 — CID 169405925

IUPAC2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCc1c([N+](=O)[O-])cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c(O)c1Br
InChIInChI=1S/C14H10BrN3O8/c1-3-5(18(25)26)2-4(10(19)9(3)15)6-7(13(21)22)11(16)17-12(20)8(6)14(23)24/h2,19H,1H3,(H,21,22)(H,23,24)(H3,16,17,20)
InChIKeySTVTYXKHUKUYEC-UHFFFAOYSA-N
MW428.15 g/mol
LogP1.71
Rot. Bonds4

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

2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405925) has the molecular formula C14H10BrN3O8 and a molecular weight of 428.15 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405925
Molecular FormulaC14H10BrN3O8
Molecular Weight428.15 g/mol
Exact Mass426.97
IUPAC Name2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCc1c([N+](=O)[O-])cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c(O)c1Br
InChIInChI=1S/C14H10BrN3O8/c1-3-5(18(25)26)2-4(10(19)9(3)15)6-7(13(21)22)11(16)17-12(20)8(6)14(23)24/h2,19H,1H3,(H,21,22)(H,23,24)(H3,16,17,20)
InChIKeySTVTYXKHUKUYEC-UHFFFAOYSA-N
XLogP1.71
TPSA196.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.15
LogP ≤ 51.71
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-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405949
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-4,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405947
2-amino-4-(2-hydroxy-5-methoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405883
2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407228
2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405168
2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405936
2-amino-4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405924
2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407285
2-amino-4-(2,4-dichloro-5-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406073
2-amino-4-(2,4-dibromo-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407448
2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405937

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405925) is 2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Cc1c([N+](=O)[O-])cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c(O)c1Br.
What is the InChIKey of 2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is STVTYXKHUKUYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O8/c1-3-5(18(25)26)2-4(10(19)9(3)15)6-7(13(21)22)11(16)17-12(20)8(6)14(23)24/h2,19H,1H3,(H,21,22)(H,23,24)(H3,16,17,20).
What are the key properties of 2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 428.15 g/mol, XLogP of 1.71, 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-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).