2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione

C16H11BrN2O4 — CID 1291235

IUPAC2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc(C)c1Br
InChIInChI=1S/C16H11BrN2O4/c1-8-6-10(7-9(2)14(8)17)18-15(20)11-4-3-5-12(19(22)23)13(11)16(18)21/h3-7H,1-2H3
InChIKeyCEUILWDKYBUPFT-UHFFFAOYSA-N
MW375.18 g/mol
LogP3.77
Rot. Bonds2

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

2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione (PubChem CID 1291235) has the molecular formula C16H11BrN2O4 and a molecular weight of 375.18 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
PubChem CID1291235
Molecular FormulaC16H11BrN2O4
Molecular Weight375.18 g/mol
Exact Mass373.99
IUPAC Name2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc(C)c1Br
InChIInChI=1S/C16H11BrN2O4/c1-8-6-10(7-9(2)14(8)17)18-15(20)11-4-3-5-12(19(22)23)13(11)16(18)21/h3-7H,1-2H3
InChIKeyCEUILWDKYBUPFT-UHFFFAOYSA-N
XLogP3.77
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 53.77
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

2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 757754
2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione
CID 4597058
4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 19168396
2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
CID 5110936
2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione
CID 765164
2-dibenzofuran-3-yl-4-nitroisoindole-1,3-dione
CID 2317120
2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione
CID 4584182
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 1100283
2-tert-butyl-4-nitroisoindole-1,3-dione
CID 5220044
propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19168389
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate
CID 5142305
2-(2-methylphenoxy)-N-[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 3091548

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione (CID 1291235) is 2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione is Cc1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione?
The InChIKey is CEUILWDKYBUPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O4/c1-8-6-10(7-9(2)14(8)17)18-15(20)11-4-3-5-12(19(22)23)13(11)16(18)21/h3-7H,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione?
2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione has a molecular weight of 375.18 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 1291235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).