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

C20H15N3O8 — CID 169407588

IUPAC2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C20H15N3O8/c21-17-15(19(25)26)14(16(20(27)28)18(24)22-17)11-6-7-13(12(8-11)23(29)30)31-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,25,26)(H,27,28)(H3,21,22,24)
InChIKeyLVKBAKIQYOEYOC-UHFFFAOYSA-N
MW425.35 g/mol
LogP2.51
Rot. Bonds7

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

2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407588) has the molecular formula C20H15N3O8 and a molecular weight of 425.35 g/mol. Its IUPAC name is 2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407588
Molecular FormulaC20H15N3O8
Molecular Weight425.35 g/mol
Exact Mass425.09
IUPAC Name2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C20H15N3O8/c21-17-15(19(25)26)14(16(20(27)28)18(24)22-17)11-6-7-13(12(8-11)23(29)30)31-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,25,26)(H,27,28)(H3,21,22,24)
InChIKeyLVKBAKIQYOEYOC-UHFFFAOYSA-N
XLogP2.51
TPSA185.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 52.51
H-Bond Donors ≤ 54
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-[3,4-bis(phenylmethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405035
2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406878
2-amino-4-(3,5-difluoro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406273
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-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406905
2-amino-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406396
2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406741
2-amino-4-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405701
2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407285
2-amino-6-oxo-4-[2-(3-phenylmethoxyphenyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
CID 169406099
2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406089
2-amino-4-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405990

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407588) is 2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c1C(=O)O.
What is the InChIKey of 2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is LVKBAKIQYOEYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O8/c21-17-15(19(25)26)14(16(20(27)28)18(24)22-17)11-6-7-13(12(8-11)23(29)30)31-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,25,26)(H,27,28)(H3,21,22,24).
What are the key properties of 2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 425.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).