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

C19H12N4O10 — CID 169406905

IUPAC2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C19H12N4O10/c20-16-14(18(25)26)13(15(19(27)28)17(24)21-16)8-2-1-3-10(6-8)33-12-5-4-9(22(29)30)7-11(12)23(31)32/h1-7H,(H,25,26)(H,27,28)(H3,20,21,24)
InChIKeyBQVAWMLMVWANSU-UHFFFAOYSA-N
MW456.32 g/mol
LogP2.63
Rot. Bonds7

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

2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406905) has the molecular formula C19H12N4O10 and a molecular weight of 456.32 g/mol. Its IUPAC name is 2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406905
Molecular FormulaC19H12N4O10
Molecular Weight456.32 g/mol
Exact Mass456.06
IUPAC Name2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C19H12N4O10/c20-16-14(18(25)26)13(15(19(27)28)17(24)21-16)8-2-1-3-10(6-8)33-12-5-4-9(22(29)30)7-11(12)23(31)32/h1-7H,(H,25,26)(H,27,28)(H3,20,21,24)
InChIKeyBQVAWMLMVWANSU-UHFFFAOYSA-N
XLogP2.63
TPSA228.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 52.63
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-[3-(4-fluorophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406259
2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407588
2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407285
2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406878
2-amino-4-[3-(carboxymethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406614
2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406856
2-amino-4-[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407119
2-amino-4-[2-(2-methoxycarbonyl-4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407722
2-amino-4-[3-(3-chlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405860
2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406940
2-amino-6-oxo-4-(3-pyridin-3-ylphenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169405410
2-amino-4-[3-[(5-carboxyfuran-2-yl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406860

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406905) is 2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c1C(=O)O.
What is the InChIKey of 2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is BQVAWMLMVWANSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O10/c20-16-14(18(25)26)13(15(19(27)28)17(24)21-16)8-2-1-3-10(6-8)33-12-5-4-9(22(29)30)7-11(12)23(31)32/h1-7H,(H,25,26)(H,27,28)(H3,20,21,24).
What are the key properties of 2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 456.32 g/mol, XLogP of 2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).