2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane

C20H29NO3 — CID 159277874

IUPAC2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane
SMILESCC(C)(C)C1(C)COC1.CC(C)(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H13NO2.C8H16O/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(13)15;1-7(2,3)8(4)5-9-6-8/h4-7H,1-3H3;5-6H2,1-4H3
InChIKeyKYNQWTKBWCPLMK-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.15
Rot. Bonds

About 2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane

2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane (PubChem CID 159277874) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane.

Molecular Properties

Compound Name2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane
PubChem CID159277874
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane
SMILESCC(C)(C)C1(C)COC1.CC(C)(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H13NO2.C8H16O/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(13)15;1-7(2,3)8(4)5-9-6-8/h4-7H,1-3H3;5-6H2,1-4H3
InChIKeyKYNQWTKBWCPLMK-UHFFFAOYSA-N
XLogP4.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane?
The IUPAC name of 2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane (CID 159277874) is 2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane.
What is the SMILES notation for 2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane?
The canonical SMILES for 2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane is CC(C)(C)C1(C)COC1.CC(C)(C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane?
The InChIKey is KYNQWTKBWCPLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2.C8H16O/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(13)15;1-7(2,3)8(4)5-9-6-8/h4-7H,1-3H3;5-6H2,1-4H3.
What are the key properties of 2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane?
2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane has a molecular weight of 331.46 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane is sourced from PubChem (CID 159277874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).