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

C11H10BrNO2 — CID 163371704

IUPAC6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one
SMILESO=C1NCC2(COC2)c2cc(Br)ccc21
InChIInChI=1S/C11H10BrNO2/c12-7-1-2-8-9(3-7)11(5-15-6-11)4-13-10(8)14/h1-3H,4-6H2,(H,13,14)
InChIKeyMZMCBDKBRNRIGE-UHFFFAOYSA-N
MW268.11 g/mol
LogP1.46
Rot. Bonds

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

6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one (PubChem CID 163371704) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one.

Molecular Properties

Compound Name6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one
PubChem CID163371704
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one
SMILESO=C1NCC2(COC2)c2cc(Br)ccc21
InChIInChI=1S/C11H10BrNO2/c12-7-1-2-8-9(3-7)11(5-15-6-11)4-13-10(8)14/h1-3H,4-6H2,(H,13,14)
InChIKeyMZMCBDKBRNRIGE-UHFFFAOYSA-N
XLogP1.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one?
The IUPAC name of 6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one (CID 163371704) is 6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one.
What is the SMILES notation for 6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one?
The canonical SMILES for 6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one is O=C1NCC2(COC2)c2cc(Br)ccc21.
What is the InChIKey of 6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one?
The InChIKey is MZMCBDKBRNRIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c12-7-1-2-8-9(3-7)11(5-15-6-11)4-13-10(8)14/h1-3H,4-6H2,(H,13,14).
What are the key properties of 6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one?
6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one has a molecular weight of 268.11 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromospiro[2,3-dihydroisoquinoline-4,3'-oxetane]-1-one is sourced from PubChem (CID 163371704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).