2-tert-butyl-4-nitroisoindole-1,3-dione

C12H12N2O4 — CID 5220044

IUPAC2-tert-butyl-4-nitroisoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C12H12N2O4/c1-12(2,3)13-10(15)7-5-4-6-8(14(17)18)9(7)11(13)16/h4-6H,1-3H3
InChIKeyZORFZHVOHHNVSM-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.99
Rot. Bonds1

About 2-tert-butyl-4-nitroisoindole-1,3-dione

2-tert-butyl-4-nitroisoindole-1,3-dione (PubChem CID 5220044) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-tert-butyl-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-tert-butyl-4-nitroisoindole-1,3-dione
PubChem CID5220044
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-tert-butyl-4-nitroisoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C12H12N2O4/c1-12(2,3)13-10(15)7-5-4-6-8(14(17)18)9(7)11(13)16/h4-6H,1-3H3
InChIKeyZORFZHVOHHNVSM-UHFFFAOYSA-N
XLogP1.99
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.99
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

4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-(anilinomethyl)-4-nitroisoindole-1,3-dione
CID 554533
4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 19168396
2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 757754
2-(4-bromo-3,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 1291235
(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 747102
2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione
CID 21203254
4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione
CID 21177353
2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione
CID 765164
2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
CID 5110936
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-tert-butyl-4-nitroisoindole-1,3-dione (CID 5220044) is 2-tert-butyl-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-tert-butyl-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-tert-butyl-4-nitroisoindole-1,3-dione is CC(C)(C)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 2-tert-butyl-4-nitroisoindole-1,3-dione?
The InChIKey is ZORFZHVOHHNVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-12(2,3)13-10(15)7-5-4-6-8(14(17)18)9(7)11(13)16/h4-6H,1-3H3.
What are the key properties of 2-tert-butyl-4-nitroisoindole-1,3-dione?
2-tert-butyl-4-nitroisoindole-1,3-dione has a molecular weight of 248.24 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 5220044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).