2-(2,3,3-trimethylbutyl)isoindole-1,3-dione

C15H19NO2 — CID 176792858

IUPAC2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
SMILESCC(CN1C(=O)c2ccccc2C1=O)C(C)(C)C
InChIInChI=1S/C15H19NO2/c1-10(15(2,3)4)9-16-13(17)11-7-5-6-8-12(11)14(16)18/h5-8,10H,9H2,1-4H3
InChIKeyPWULKJQZQDWILM-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.96
Rot. Bonds2

About 2-(2,3,3-trimethylbutyl)isoindole-1,3-dione

2-(2,3,3-trimethylbutyl)isoindole-1,3-dione (PubChem CID 176792858) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(2,3,3-trimethylbutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
PubChem CID176792858
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
SMILESCC(CN1C(=O)c2ccccc2C1=O)C(C)(C)C
InChIInChI=1S/C15H19NO2/c1-10(15(2,3)4)9-16-13(17)11-7-5-6-8-12(11)14(16)18/h5-8,10H,9H2,1-4H3
InChIKeyPWULKJQZQDWILM-UHFFFAOYSA-N
XLogP2.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(fluoromethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
CID 59667880
2-[2-(bromomethyl)-3,3-dimethylbutyl]isoindole-1,3-dione
CID 65014935
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
2-[(2R)-3-iodo-2-methylpropyl]isoindole-1,3-dione
CID 10592421
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid
CID 71583338
6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal
CID 129105563
2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 139039322
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)propoxy]propoxy]propyl]isoindole-1,3-dione
CID 21472969

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3-trimethylbutyl)isoindole-1,3-dione?
The IUPAC name of 2-(2,3,3-trimethylbutyl)isoindole-1,3-dione (CID 176792858) is 2-(2,3,3-trimethylbutyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,3,3-trimethylbutyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,3,3-trimethylbutyl)isoindole-1,3-dione is CC(CN1C(=O)c2ccccc2C1=O)C(C)(C)C.
What is the InChIKey of 2-(2,3,3-trimethylbutyl)isoindole-1,3-dione?
The InChIKey is PWULKJQZQDWILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-10(15(2,3)4)9-16-13(17)11-7-5-6-8-12(11)14(16)18/h5-8,10H,9H2,1-4H3.
What are the key properties of 2-(2,3,3-trimethylbutyl)isoindole-1,3-dione?
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione has a molecular weight of 245.32 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3-trimethylbutyl)isoindole-1,3-dione is sourced from PubChem (CID 176792858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).