4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione

C17H14N2O4 — CID 19168396

IUPAC4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
SMILESCC(C)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C17H14N2O4/c1-10(2)11-6-8-12(9-7-11)18-16(20)13-4-3-5-14(19(22)23)15(13)17(18)21/h3-10H,1-2H3
InChIKeyQOLRLMBSTVGDQW-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.52
Rot. Bonds3

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

4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione (PubChem CID 19168396) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
PubChem CID19168396
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
SMILESCC(C)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C17H14N2O4/c1-10(2)11-6-8-12(9-7-11)18-16(20)13-4-3-5-14(19(22)23)15(13)17(18)21/h3-10H,1-2H3
InChIKeyQOLRLMBSTVGDQW-UHFFFAOYSA-N
XLogP3.52
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.52
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-(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
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 1100283
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate
CID 5142305
propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19168389
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 46823895
(4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 626418
2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
CID 5110936
2-dibenzofuran-3-yl-4-nitroisoindole-1,3-dione
CID 2317120
2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 757754
[2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 1331886
N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1357507

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione (CID 19168396) is 4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione is CC(C)c1ccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of 4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione?
The InChIKey is QOLRLMBSTVGDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-10(2)11-6-8-12(9-7-11)18-16(20)13-4-3-5-14(19(22)23)15(13)17(18)21/h3-10H,1-2H3.
What are the key properties of 4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione?
4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione has a molecular weight of 310.31 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 19168396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).