4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione

C20H12N2O5 — CID 67646458

IUPAC4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccccc1Oc1ccccc1
InChIInChI=1S/C20H12N2O5/c23-19-14-9-6-11-16(22(25)26)18(14)20(24)21(19)15-10-4-5-12-17(15)27-13-7-2-1-3-8-13/h1-12H
InChIKeyNVNVKCCWMIKCNT-UHFFFAOYSA-N
MW360.33 g/mol
LogP4.19
Rot. Bonds4

About 4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione

4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione (PubChem CID 67646458) has the molecular formula C20H12N2O5 and a molecular weight of 360.33 g/mol. Its IUPAC name is 4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione
PubChem CID67646458
Molecular FormulaC20H12N2O5
Molecular Weight360.33 g/mol
Exact Mass360.07
IUPAC Name4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccccc1Oc1ccccc1
InChIInChI=1S/C20H12N2O5/c23-19-14-9-6-11-16(22(25)26)18(14)20(24)21(19)15-10-4-5-12-17(15)27-13-7-2-1-3-8-13/h1-12H
InChIKeyNVNVKCCWMIKCNT-UHFFFAOYSA-N
XLogP4.19
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 765591
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate
CID 3970066
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225
[(1S)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126189268
2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 757754
2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione
CID 4597058
2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione
CID 4584182
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126183842
1-(2-phenoxyphenyl)-3,4-bis(4-phenoxyphenyl)pyrrole-2,5-dione
CID 23553867
2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione
CID 765164
2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
CID 5110936
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19646149

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione (CID 67646458) is 4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccccc1Oc1ccccc1.
What is the InChIKey of 4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione?
The InChIKey is NVNVKCCWMIKCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O5/c23-19-14-9-6-11-16(22(25)26)18(14)20(24)21(19)15-10-4-5-12-17(15)27-13-7-2-1-3-8-13/h1-12H.
What are the key properties of 4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione?
4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione has a molecular weight of 360.33 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione is sourced from PubChem (CID 67646458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).