7-tert-butyl-2H-isoquinoline-3,5,8-trione

C13H13NO3 — CID 71337595

IUPAC7-tert-butyl-2H-isoquinoline-3,5,8-trione
SMILESCC(C)(C)C1=CC(=O)c2cc(=O)[nH]cc2C1=O
InChIInChI=1S/C13H13NO3/c1-13(2,3)9-5-10(15)7-4-11(16)14-6-8(7)12(9)17/h4-6H,1-3H3,(H,14,16)
InChIKeyGBGDEVKAAUPQPD-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.73
Rot. Bonds

About 7-tert-butyl-2H-isoquinoline-3,5,8-trione

7-tert-butyl-2H-isoquinoline-3,5,8-trione (PubChem CID 71337595) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 7-tert-butyl-2H-isoquinoline-3,5,8-trione.

Molecular Properties

Compound Name7-tert-butyl-2H-isoquinoline-3,5,8-trione
PubChem CID71337595
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name7-tert-butyl-2H-isoquinoline-3,5,8-trione
SMILESCC(C)(C)C1=CC(=O)c2cc(=O)[nH]cc2C1=O
InChIInChI=1S/C13H13NO3/c1-13(2,3)9-5-10(15)7-4-11(16)14-6-8(7)12(9)17/h4-6H,1-3H3,(H,14,16)
InChIKeyGBGDEVKAAUPQPD-UHFFFAOYSA-N
XLogP1.73
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2H-isoquinoline-3,5,8-trione?
The IUPAC name of 7-tert-butyl-2H-isoquinoline-3,5,8-trione (CID 71337595) is 7-tert-butyl-2H-isoquinoline-3,5,8-trione.
What is the SMILES notation for 7-tert-butyl-2H-isoquinoline-3,5,8-trione?
The canonical SMILES for 7-tert-butyl-2H-isoquinoline-3,5,8-trione is CC(C)(C)C1=CC(=O)c2cc(=O)[nH]cc2C1=O.
What is the InChIKey of 7-tert-butyl-2H-isoquinoline-3,5,8-trione?
The InChIKey is GBGDEVKAAUPQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-13(2,3)9-5-10(15)7-4-11(16)14-6-8(7)12(9)17/h4-6H,1-3H3,(H,14,16).
What are the key properties of 7-tert-butyl-2H-isoquinoline-3,5,8-trione?
7-tert-butyl-2H-isoquinoline-3,5,8-trione has a molecular weight of 231.25 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2H-isoquinoline-3,5,8-trione is sourced from PubChem (CID 71337595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).