6-bromo-4,4-diethylisoquinoline-1,3-dione

C13H14BrNO2 — CID 155365732

IUPAC6-bromo-4,4-diethylisoquinoline-1,3-dione
SMILESCCC1(CC)C(=O)NC(=O)c2ccc(Br)cc21
InChIInChI=1S/C13H14BrNO2/c1-3-13(4-2)10-7-8(14)5-6-9(10)11(16)15-12(13)17/h5-7H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyOYWAEMZKVILGIA-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.78
Rot. Bonds2

About 6-bromo-4,4-diethylisoquinoline-1,3-dione

6-bromo-4,4-diethylisoquinoline-1,3-dione (PubChem CID 155365732) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 6-bromo-4,4-diethylisoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-4,4-diethylisoquinoline-1,3-dione
PubChem CID155365732
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name6-bromo-4,4-diethylisoquinoline-1,3-dione
SMILESCCC1(CC)C(=O)NC(=O)c2ccc(Br)cc21
InChIInChI=1S/C13H14BrNO2/c1-3-13(4-2)10-7-8(14)5-6-9(10)11(16)15-12(13)17/h5-7H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyOYWAEMZKVILGIA-UHFFFAOYSA-N
XLogP2.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,4-diethylisoquinoline-1,3-dione?
The IUPAC name of 6-bromo-4,4-diethylisoquinoline-1,3-dione (CID 155365732) is 6-bromo-4,4-diethylisoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-4,4-diethylisoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-4,4-diethylisoquinoline-1,3-dione is CCC1(CC)C(=O)NC(=O)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4,4-diethylisoquinoline-1,3-dione?
The InChIKey is OYWAEMZKVILGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-3-13(4-2)10-7-8(14)5-6-9(10)11(16)15-12(13)17/h5-7H,3-4H2,1-2H3,(H,15,16,17).
What are the key properties of 6-bromo-4,4-diethylisoquinoline-1,3-dione?
6-bromo-4,4-diethylisoquinoline-1,3-dione has a molecular weight of 296.16 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,4-diethylisoquinoline-1,3-dione is sourced from PubChem (CID 155365732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).