6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one

C12H12BrNO3 — CID 165396975

IUPAC6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one
SMILESCC1(C)OC(=O)NC12COc1cc(Br)ccc12
InChIInChI=1S/C12H12BrNO3/c1-11(2)12(14-10(15)17-11)6-16-9-5-7(13)3-4-8(9)12/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyXPSLWVWTVSSAON-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.56
Rot. Bonds

About 6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one

6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one (PubChem CID 165396975) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one.

Molecular Properties

Compound Name6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one
PubChem CID165396975
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one
SMILESCC1(C)OC(=O)NC12COc1cc(Br)ccc12
InChIInChI=1S/C12H12BrNO3/c1-11(2)12(14-10(15)17-11)6-16-9-5-7(13)3-4-8(9)12/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyXPSLWVWTVSSAON-UHFFFAOYSA-N
XLogP2.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one?
The IUPAC name of 6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one (CID 165396975) is 6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one.
What is the SMILES notation for 6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one?
The canonical SMILES for 6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one is CC1(C)OC(=O)NC12COc1cc(Br)ccc12.
What is the InChIKey of 6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one?
The InChIKey is XPSLWVWTVSSAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-11(2)12(14-10(15)17-11)6-16-9-5-7(13)3-4-8(9)12/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one?
6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one has a molecular weight of 298.14 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one is sourced from PubChem (CID 165396975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).