2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione

C22H16N2O5 — CID 5226073

IUPAC2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c1
InChIInChI=1S/C22H16N2O5/c1-13-6-7-14(2)20(10-13)23-21(25)18-9-8-17(12-19(18)22(23)26)29-16-5-3-4-15(11-16)24(27)28/h3-12H,1-2H3
InChIKeyOZHYVKWKHYBWMY-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.80
Rot. Bonds4

About 2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione

2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione (PubChem CID 5226073) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
PubChem CID5226073
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c1
InChIInChI=1S/C22H16N2O5/c1-13-6-7-14(2)20(10-13)23-21(25)18-9-8-17(12-19(18)22(23)26)29-16-5-3-4-15(11-16)24(27)28/h3-12H,1-2H3
InChIKeyOZHYVKWKHYBWMY-UHFFFAOYSA-N
XLogP4.80
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.80
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-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 1115477
4-nitro-2-[5-(3-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenolate
CID 7034915
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
(3-nitrophenyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096381
5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione
CID 1296002
2-cyclopentyl-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 9322528
2-(2-hydroxy-4-nitrophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17296478
2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 757754
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6943725
6,13-bis(2,5-dimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 1035548
2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione
CID 3108252

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione?
The IUPAC name of 2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione (CID 5226073) is 2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione?
The canonical SMILES for 2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione is Cc1ccc(C)c(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione?
The InChIKey is OZHYVKWKHYBWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-13-6-7-14(2)20(10-13)23-21(25)18-9-8-17(12-19(18)22(23)26)29-16-5-3-4-15(11-16)24(27)28/h3-12H,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione?
2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione has a molecular weight of 388.38 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione is sourced from PubChem (CID 5226073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).