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

C15H13N3O9 — CID 169405937

IUPAC2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OC
InChIInChI=1S/C15H13N3O9/c1-26-6-4-3-5(18(24)25)7(11(6)27-2)8-9(14(20)21)12(16)17-13(19)10(8)15(22)23/h3-4H,1-2H3,(H,20,21)(H,22,23)(H3,16,17,19)
InChIKeyYMDKLABPYIBYAS-UHFFFAOYSA-N
MW379.28 g/mol
LogP0.95
Rot. Bonds6

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

2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405937) has the molecular formula C15H13N3O9 and a molecular weight of 379.28 g/mol. Its IUPAC name is 2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405937
Molecular FormulaC15H13N3O9
Molecular Weight379.28 g/mol
Exact Mass379.07
IUPAC Name2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OC
InChIInChI=1S/C15H13N3O9/c1-26-6-4-3-5(18(24)25)7(11(6)27-2)8-9(14(20)21)12(16)17-13(19)10(8)15(22)23/h3-4H,1-2H3,(H,20,21)(H,22,23)(H3,16,17,19)
InChIKeyYMDKLABPYIBYAS-UHFFFAOYSA-N
XLogP0.95
TPSA195.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 50.95
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-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405936
2-amino-4-(2-hydroxy-5-methoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405883
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-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406878
2-amino-4-(2-bromo-6-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405429
2-amino-4-(2-chloro-6-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405368
2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406889
2-amino-4-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405949
2-amino-4-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406508
2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407285
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405937) is 2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1ccc([N+](=O)[O-])c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1OC.
What is the InChIKey of 2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is YMDKLABPYIBYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O9/c1-26-6-4-3-5(18(24)25)7(11(6)27-2)8-9(14(20)21)12(16)17-13(19)10(8)15(22)23/h3-4H,1-2H3,(H,20,21)(H,22,23)(H3,16,17,19).
What are the key properties of 2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 379.28 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).