2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione

C16H12N2O4 — CID 71321548

IUPAC2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione
SMILESCCc1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C16H12N2O4/c1-2-10-3-5-11(6-4-10)17-15(19)13-8-7-12(18(21)22)9-14(13)16(17)20/h3-9H,2H2,1H3
InChIKeyFJOUTTNJOUAWLK-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.96
Rot. Bonds3

About 2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione

2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione (PubChem CID 71321548) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione
PubChem CID71321548
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione
SMILESCCc1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C16H12N2O4/c1-2-10-3-5-11(6-4-10)17-15(19)13-8-7-12(18(21)22)9-14(13)16(17)20/h3-9H,2H2,1H3
InChIKeyFJOUTTNJOUAWLK-UHFFFAOYSA-N
XLogP2.96
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitro-2-(4-propylphenyl)isoindole-1,3-dione
CID 67045729
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012
5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione
CID 17018691
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione
CID 4184601
2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione
CID 57283145
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 3108370
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 17361192
2-[4-(2,3-dimethylphenoxy)phenyl]-5-nitroisoindole-1,3-dione
CID 1097761
azane;1-ethyl-4-nitrobenzene
CID 19043225

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione (CID 71321548) is 2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione is CCc1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione?
The InChIKey is FJOUTTNJOUAWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-2-10-3-5-11(6-4-10)17-15(19)13-8-7-12(18(21)22)9-14(13)16(17)20/h3-9H,2H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione?
2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione has a molecular weight of 296.28 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 71321548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).