6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione

C11H8BrNO3 — CID 166480292

IUPAC6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione
SMILESO=C1NC(=O)C2(COC2)c2cc(Br)ccc21
InChIInChI=1S/C11H8BrNO3/c12-6-1-2-7-8(3-6)11(4-16-5-11)10(15)13-9(7)14/h1-3H,4-5H2,(H,13,14,15)
InChIKeyAIGRHAZHCVYBRS-UHFFFAOYSA-N
MW282.09 g/mol
LogP0.99
Rot. Bonds

About 6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione

6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione (PubChem CID 166480292) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is 6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione.

Molecular Properties

Compound Name6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione
PubChem CID166480292
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Name6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione
SMILESO=C1NC(=O)C2(COC2)c2cc(Br)ccc21
InChIInChI=1S/C11H8BrNO3/c12-6-1-2-7-8(3-6)11(4-16-5-11)10(15)13-9(7)14/h1-3H,4-5H2,(H,13,14,15)
InChIKeyAIGRHAZHCVYBRS-UHFFFAOYSA-N
XLogP0.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one
CID 163371704
6-bromo-4,4-diethylisoquinoline-1,3-dione
CID 155365732
2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione
CID 102052848
5'-bromospiro[1,3-dioxane-5,3'-2-benzofuran]-1'-one
CID 172764217
(2'R,4R)-6-bromo-2'-fluorospiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
CID 163371155
5-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;ethane
CID 145209276
spiro[1,3-dihydroindene-2,4'-isoquinoline]-1',3'-dione
CID 44725575
6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one
CID 175809702
3,3,5-tribromo-2H-inden-1-one
CID 164519689
5'-bromospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 1262495
5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one
CID 171798154
(6-bromo-4-methyl-1-oxo-2,3-dihydroisoquinolin-4-yl)carbamic acid
CID 129071715

Frequently Asked Questions

What is the IUPAC name of 6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione?
The IUPAC name of 6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione (CID 166480292) is 6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione.
What is the SMILES notation for 6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione?
The canonical SMILES for 6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione is O=C1NC(=O)C2(COC2)c2cc(Br)ccc21.
What is the InChIKey of 6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione?
The InChIKey is AIGRHAZHCVYBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c12-6-1-2-7-8(3-6)11(4-16-5-11)10(15)13-9(7)14/h1-3H,4-5H2,(H,13,14,15).
What are the key properties of 6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione?
6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione has a molecular weight of 282.09 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione is sourced from PubChem (CID 166480292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).