5-tert-butyl-2-methylisoindole-4,7-dione

C13H15NO2 — CID 102195044

IUPAC5-tert-butyl-2-methylisoindole-4,7-dione
SMILESCn1cc2c(c1)C(=O)C(C(C)(C)C)=CC2=O
InChIInChI=1S/C13H15NO2/c1-13(2,3)10-5-11(15)8-6-14(4)7-9(8)12(10)16/h5-7H,1-4H3
InChIKeyFJXBRMRDAKHCEQ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.38
Rot. Bonds

About 5-tert-butyl-2-methylisoindole-4,7-dione

5-tert-butyl-2-methylisoindole-4,7-dione (PubChem CID 102195044) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-tert-butyl-2-methylisoindole-4,7-dione.

Molecular Properties

Compound Name5-tert-butyl-2-methylisoindole-4,7-dione
PubChem CID102195044
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name5-tert-butyl-2-methylisoindole-4,7-dione
SMILESCn1cc2c(c1)C(=O)C(C(C)(C)C)=CC2=O
InChIInChI=1S/C13H15NO2/c1-13(2,3)10-5-11(15)8-6-14(4)7-9(8)12(10)16/h5-7H,1-4H3
InChIKeyFJXBRMRDAKHCEQ-UHFFFAOYSA-N
XLogP2.38
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methylisoindole-4,7-dione?
The IUPAC name of 5-tert-butyl-2-methylisoindole-4,7-dione (CID 102195044) is 5-tert-butyl-2-methylisoindole-4,7-dione.
What is the SMILES notation for 5-tert-butyl-2-methylisoindole-4,7-dione?
The canonical SMILES for 5-tert-butyl-2-methylisoindole-4,7-dione is Cn1cc2c(c1)C(=O)C(C(C)(C)C)=CC2=O.
What is the InChIKey of 5-tert-butyl-2-methylisoindole-4,7-dione?
The InChIKey is FJXBRMRDAKHCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,3)10-5-11(15)8-6-14(4)7-9(8)12(10)16/h5-7H,1-4H3.
What are the key properties of 5-tert-butyl-2-methylisoindole-4,7-dione?
5-tert-butyl-2-methylisoindole-4,7-dione has a molecular weight of 217.27 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methylisoindole-4,7-dione is sourced from PubChem (CID 102195044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).