N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide

C20H12N4O6 — CID 5196047

IUPACN-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide
SMILESO=C(NN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O)c1ccncc1
InChIInChI=1S/C20H12N4O6/c25-18(12-7-9-21-10-8-12)22-23-19(26)16-6-5-15(11-17(16)20(23)27)30-14-3-1-13(2-4-14)24(28)29/h1-11H,(H,22,25)
InChIKeyWKZZZGZSZFEPRA-UHFFFAOYSA-N
MW404.34 g/mol
LogP2.72
Rot. Bonds5

About N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide

N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide (PubChem CID 5196047) has the molecular formula C20H12N4O6 and a molecular weight of 404.34 g/mol. Its IUPAC name is N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide
PubChem CID5196047
Molecular FormulaC20H12N4O6
Molecular Weight404.34 g/mol
Exact Mass404.08
IUPAC NameN-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide
SMILESO=C(NN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O)c1ccncc1
InChIInChI=1S/C20H12N4O6/c25-18(12-7-9-21-10-8-12)22-23-19(26)16-6-5-15(11-17(16)20(23)27)30-14-3-1-13(2-4-14)24(28)29/h1-11H,(H,22,25)
InChIKeyWKZZZGZSZFEPRA-UHFFFAOYSA-N
XLogP2.72
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2834936
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
CID 4022527
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione
CID 1117013
2-(2-hydroxy-4-nitrophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17296478
2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17359550
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457
2-(4-iodophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1126520
N-[5-[1,3-dioxo-2-(2-oxo-2-pyridin-4-ylethyl)isoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide
CID 159184184
2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1414644
2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1365686

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide (CID 5196047) is N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide is O=C(NN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O)c1ccncc1.
What is the InChIKey of N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide?
The InChIKey is WKZZZGZSZFEPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O6/c25-18(12-7-9-21-10-8-12)22-23-19(26)16-6-5-15(11-17(16)20(23)27)30-14-3-1-13(2-4-14)24(28)29/h1-11H,(H,22,25).
What are the key properties of N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide?
N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide has a molecular weight of 404.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 5196047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).