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

C16H12N2O4 — CID 757754

IUPAC2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C16H12N2O4/c1-9-6-7-10(2)13(8-9)17-15(19)11-4-3-5-12(18(21)22)14(11)16(17)20/h3-8H,1-2H3
InChIKeyICZNHRBXCSGDDY-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.01
Rot. Bonds2

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

2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione (PubChem CID 757754) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
PubChem CID757754
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C16H12N2O4/c1-9-6-7-10(2)13(8-9)17-15(19)11-4-3-5-12(18(21)22)14(11)16(17)20/h3-8H,1-2H3
InChIKeyICZNHRBXCSGDDY-UHFFFAOYSA-N
XLogP3.01
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.01
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-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione
CID 765164
2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
CID 5110936
2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 1291235
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
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126188495
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-(2,5-dimethylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 5226073
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 765591
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225
4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 19168396
4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione
CID 67646458

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione (CID 757754) is 2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione is Cc1ccc(C)c(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione?
The InChIKey is ICZNHRBXCSGDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-9-6-7-10(2)13(8-9)17-15(19)11-4-3-5-12(18(21)22)14(11)16(17)20/h3-8H,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione?
2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione has a molecular weight of 296.28 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 757754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).