2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C16H13N3O10 — CID 169406878

IUPAC2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOC(=O)COc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O10/c1-28-9(20)5-29-8-3-2-6(4-7(8)19(26)27)10-11(15(22)23)13(17)18-14(21)12(10)16(24)25/h2-4H,5H2,1H3,(H,22,23)(H,24,25)(H3,17,18,21)
InChIKeyLTEAJBBTRHMDGN-UHFFFAOYSA-N
MW407.29 g/mol
LogP0.48
Rot. Bonds7

About 2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406878) has the molecular formula C16H13N3O10 and a molecular weight of 407.29 g/mol. Its IUPAC name is 2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406878
Molecular FormulaC16H13N3O10
Molecular Weight407.29 g/mol
Exact Mass407.06
IUPAC Name2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOC(=O)COc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O10/c1-28-9(20)5-29-8-3-2-6(4-7(8)19(26)27)10-11(15(22)23)13(17)18-14(21)12(10)16(24)25/h2-4H,5H2,1H3,(H,22,23)(H,24,25)(H3,17,18,21)
InChIKeyLTEAJBBTRHMDGN-UHFFFAOYSA-N
XLogP0.48
TPSA212.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 50.48
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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Launch Full Analysis

Related Compounds

2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407588
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-amino-2-oxoethoxy)-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406165
2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407285
2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406905
2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405937
2-amino-4-[3,4-bis(phenylmethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405035
2-amino-4-(4-iodo-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407868
2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407000
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
2-amino-4-[3-(carboxymethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406614
2-amino-6-oxo-4-(4-prop-2-enoxy-3-prop-2-enylphenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169406482

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406878) is 2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COC(=O)COc1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is LTEAJBBTRHMDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O10/c1-28-9(20)5-29-8-3-2-6(4-7(8)19(26)27)10-11(15(22)23)13(17)18-14(21)12(10)16(24)25/h2-4H,5H2,1H3,(H,22,23)(H,24,25)(H3,17,18,21).
What are the key properties of 2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 407.29 g/mol, XLogP of 0.48, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).