2,3,3-trimethyl-6-nitroisoindol-1-one

C11H12N2O3 — CID 58289918

IUPAC2,3,3-trimethyl-6-nitroisoindol-1-one
SMILESCN1C(=O)c2cc([N+](=O)[O-])ccc2C1(C)C
InChIInChI=1S/C11H12N2O3/c1-11(2)9-5-4-7(13(15)16)6-8(9)10(14)12(11)3/h4-6H,1-3H3
InChIKeyBTXSFRDJPYWMLX-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.92
Rot. Bonds1

About 2,3,3-trimethyl-6-nitroisoindol-1-one

2,3,3-trimethyl-6-nitroisoindol-1-one (PubChem CID 58289918) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2,3,3-trimethyl-6-nitroisoindol-1-one.

Molecular Properties

Compound Name2,3,3-trimethyl-6-nitroisoindol-1-one
PubChem CID58289918
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name2,3,3-trimethyl-6-nitroisoindol-1-one
SMILESCN1C(=O)c2cc([N+](=O)[O-])ccc2C1(C)C
InChIInChI=1S/C11H12N2O3/c1-11(2)9-5-4-7(13(15)16)6-8(9)10(14)12(11)3/h4-6H,1-3H3
InChIKeyBTXSFRDJPYWMLX-UHFFFAOYSA-N
XLogP1.92
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;2,3,3,6-tetramethylisoindol-1-one
CID 176997252
2,3,3,5-tetramethylisoindol-1-one
CID 58289825
5-chloro-2,3,3-trimethylisoindol-1-one
CID 102337025
2,3,3-trimethyl-5-nitro-6-[[(1S)-1-phenylethyl]amino]isoindol-1-one
CID 118509548
3-methyl-7-nitrospiro[1H-quinazoline-4,5'-imidazolidine]-2,2',4'-trione
CID 15750127
8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one
CID 57245606
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 69071675
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
3,3-dimethyl-6-nitro-2H-1,2-benzothiazole
CID 90885107
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-6-nitroisoindol-1-one?
The IUPAC name of 2,3,3-trimethyl-6-nitroisoindol-1-one (CID 58289918) is 2,3,3-trimethyl-6-nitroisoindol-1-one.
What is the SMILES notation for 2,3,3-trimethyl-6-nitroisoindol-1-one?
The canonical SMILES for 2,3,3-trimethyl-6-nitroisoindol-1-one is CN1C(=O)c2cc([N+](=O)[O-])ccc2C1(C)C.
What is the InChIKey of 2,3,3-trimethyl-6-nitroisoindol-1-one?
The InChIKey is BTXSFRDJPYWMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-11(2)9-5-4-7(13(15)16)6-8(9)10(14)12(11)3/h4-6H,1-3H3.
What are the key properties of 2,3,3-trimethyl-6-nitroisoindol-1-one?
2,3,3-trimethyl-6-nitroisoindol-1-one has a molecular weight of 220.23 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-6-nitroisoindol-1-one is sourced from PubChem (CID 58289918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).