6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one

C13H14BrNO2 — CID 175809702

IUPAC6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one
SMILESO=C1NC2(CCOCC2)Cc2cc(Br)ccc21
InChIInChI=1S/C13H14BrNO2/c14-10-1-2-11-9(7-10)8-13(15-12(11)16)3-5-17-6-4-13/h1-2,7H,3-6,8H2,(H,15,16)
InChIKeyKGBVOPGCGYMQSQ-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.28
Rot. Bonds

About 6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one

6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one (PubChem CID 175809702) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one.

Molecular Properties

Compound Name6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one
PubChem CID175809702
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one
SMILESO=C1NC2(CCOCC2)Cc2cc(Br)ccc21
InChIInChI=1S/C13H14BrNO2/c14-10-1-2-11-9(7-10)8-13(15-12(11)16)3-5-17-6-4-13/h1-2,7H,3-6,8H2,(H,15,16)
InChIKeyKGBVOPGCGYMQSQ-UHFFFAOYSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one 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

5'-bromospiro[1,3-dioxane-5,2'-3H-indene]-1'-one
CID 23584321
(2S)-5-bromospiro[3H-indene-2,3'-oxolane]-1,2'-dione
CID 56642761
8-bromospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one
CID 175168023
7-bromospiro[3H-chromene-2,4'-oxane]-4-one
CID 59898676
5-bromospiro[3H-indene-2,4'-cyclopentene]-1-one
CID 155929540
6-bromospiro[2,4-dihydro-1H-quinoxaline-3,4'-oxane]
CID 115293412
6-bromospiro[1H-indene-3,4'-oxane]-2-one
CID 58154272
6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one
CID 163371704
5-bromo-2-methylspiro[isoindole-3,4'-oxane]-1-one
CID 171798154
9-oxa-1,3-diazaspiro[5.5]undecane-2,4-dione
CID 170903891
6-bromospiro[isoquinoline-4,3'-oxetane]-1,3-dione
CID 166480292
8-bromospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-4-one
CID 163323537

Frequently Asked Questions

What is the IUPAC name of 6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one?
The IUPAC name of 6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one (CID 175809702) is 6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one.
What is the SMILES notation for 6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one?
The canonical SMILES for 6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one is O=C1NC2(CCOCC2)Cc2cc(Br)ccc21.
What is the InChIKey of 6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one?
The InChIKey is KGBVOPGCGYMQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-10-1-2-11-9(7-10)8-13(15-12(11)16)3-5-17-6-4-13/h1-2,7H,3-6,8H2,(H,15,16).
What are the key properties of 6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one?
6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one has a molecular weight of 296.16 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromospiro[2,4-dihydroisoquinoline-3,4'-oxane]-1-one is sourced from PubChem (CID 175809702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).