2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C21H15N3O10 — CID 169407722

IUPAC2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C21H15N3O10/c1-33-21(30)11-8-9(24(31)32)6-7-13(11)34-12-5-3-2-4-10(12)14-15(19(26)27)17(22)23-18(25)16(14)20(28)29/h2-8H,1H3,(H,26,27)(H,28,29)(H3,22,23,25)
InChIKeyAYEHZQHYXYWKBO-UHFFFAOYSA-N
MW469.36 g/mol
LogP2.51
Rot. Bonds7

About 2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407722) has the molecular formula C21H15N3O10 and a molecular weight of 469.36 g/mol. Its IUPAC name is 2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407722
Molecular FormulaC21H15N3O10
Molecular Weight469.36 g/mol
Exact Mass469.08
IUPAC Name2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C21H15N3O10/c1-33-21(30)11-8-9(24(31)32)6-7-13(11)34-12-5-3-2-4-10(12)14-15(19(26)27)17(22)23-18(25)16(14)20(28)29/h2-8H,1H3,(H,26,27)(H,28,29)(H3,22,23,25)
InChIKeyAYEHZQHYXYWKBO-UHFFFAOYSA-N
XLogP2.51
TPSA212.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(3,5-difluorophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407952
2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406905
2-amino-4-[3-(2-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405873
2-amino-4-[2-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406692
2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405937
2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406889
2-amino-4-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407104
2-amino-4-(2-hydroxy-5-methoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405883
methyl 5-nitro-2-(2-phenylpyrimidin-5-yl)oxybenzoate
CID 39009082
2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406878
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
2-amino-4-(3-methoxy-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405460

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407722) is 2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O.
What is the InChIKey of 2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is AYEHZQHYXYWKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O10/c1-33-21(30)11-8-9(24(31)32)6-7-13(11)34-12-5-3-2-4-10(12)14-15(19(26)27)17(22)23-18(25)16(14)20(28)29/h2-8H,1H3,(H,26,27)(H,28,29)(H3,22,23,25).
What are the key properties of 2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 469.36 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).