5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione

C20H13N3O5 — CID 1365983

IUPAC5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1Cc1cccnc1
InChIInChI=1S/C20H13N3O5/c24-19-17-8-7-16(28-15-5-3-14(4-6-15)23(26)27)10-18(17)20(25)22(19)12-13-2-1-9-21-11-13/h1-11H,12H2
InChIKeyHWABIMBYTIWUOS-UHFFFAOYSA-N
MW375.34 g/mol
LogP3.58
Rot. Bonds5

About 5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione

5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione (PubChem CID 1365983) has the molecular formula C20H13N3O5 and a molecular weight of 375.34 g/mol. Its IUPAC name is 5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
PubChem CID1365983
Molecular FormulaC20H13N3O5
Molecular Weight375.34 g/mol
Exact Mass375.09
IUPAC Name5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1Cc1cccnc1
InChIInChI=1S/C20H13N3O5/c24-19-17-8-7-16(28-15-5-3-14(4-6-15)23(26)27)10-18(17)20(25)22(19)12-13-2-1-9-21-11-13/h1-11H,12H2
InChIKeyHWABIMBYTIWUOS-UHFFFAOYSA-N
XLogP3.58
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-(2-Phenethylisoindolin-5-yloxy)nicotinamide
CID 44434061
6-(2-Benzylisoindolin-5-yloxy)nicotinamide
CID 44434060
5-(3-Nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione
CID 1381051
5-(4-nitrophenoxy)-2-(pyridin-4-yl)-1H-isoindole-1,3(2H)-dione
CID 1043499
1H-Isoindole-1,3(2H)-dione, 5-(4-chlorophenoxy)-2-(3-pyridinylmethyl)-
CID 216334
2-[(E)-[4-(5-nitropyridin-2-yl)oxyphenyl]methylideneamino]isoindole-1,3-dione
CID 5346127
1-(4-(Pyridin-2-yloxy)benzyl)-5-(trifluoromethoxy)indoline-2,3-dione
CID 46945664
4-(4-nitrophenoxy)-N-(pyridin-4-ylmethyl)benzamide
CID 56670032
4-methoxy-N-[[3-[(3-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 135187505
4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 135187678
5-(3-Nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
CID 1365291
2,3-Dihydroindol-1-yl-[4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 39299774

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione (CID 1365983) is 5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione is O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1Cc1cccnc1.
What is the InChIKey of 5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
The InChIKey is HWABIMBYTIWUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O5/c24-19-17-8-7-16(28-15-5-3-14(4-6-15)23(26)27)10-18(17)20(25)22(19)12-13-2-1-9-21-11-13/h1-11H,12H2.
What are the key properties of 5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione has a molecular weight of 375.34 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 1365983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).