1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one

C15H17BrO2 — CID 105093405

IUPAC1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1cc2cccc(Br)c2o1
InChIInChI=1S/C15H17BrO2/c1-15(2,3)8-7-12(17)13-9-10-5-4-6-11(16)14(10)18-13/h4-6,9H,7-8H2,1-3H3
InChIKeyHDKAHJPLDDIYDB-UHFFFAOYSA-N
MW309.20 g/mol
LogP5.20
Rot. Bonds3

About 1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one

1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one (PubChem CID 105093405) has the molecular formula C15H17BrO2 and a molecular weight of 309.20 g/mol. Its IUPAC name is 1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one
PubChem CID105093405
Molecular FormulaC15H17BrO2
Molecular Weight309.20 g/mol
Exact Mass308.04
IUPAC Name1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1cc2cccc(Br)c2o1
InChIInChI=1S/C15H17BrO2/c1-15(2,3)8-7-12(17)13-9-10-5-4-6-11(16)14(10)18-13/h4-6,9H,7-8H2,1-3H3
InChIKeyHDKAHJPLDDIYDB-UHFFFAOYSA-N
XLogP5.20
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.20
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-1-benzofuran-2-carboxamide
CID 47331810
1-(7-bromo-1-benzofuran-2-yl)-2-(4-fluorophenyl)ethanone
CID 105078433
1-(7-bromo-1-benzofuran-2-yl)-2-(4-chlorophenyl)ethanone
CID 105078047
1-(7-bromo-1-benzofuran-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 105133836
1-(7-bromo-1-benzofuran-2-yl)-2-(furan-3-yl)ethanone
CID 105126036
N-(3-amino-2,2-dimethylpropyl)-7-bromo-N-methyl-1-benzofuran-2-carboxamide
CID 79652409
7-bromo-N-(2-hydroxyethyl)-N-methyl-1-benzofuran-2-carboxamide
CID 110890190
1-(7-ethyl-1-benzofuran-2-yl)butan-1-one
CID 65427841
(7-bromo-1-benzofuran-2-yl)-(5-ethylthiophen-2-yl)methanone
CID 63547761
N-(azetidin-3-yl)-7-bromo-N-ethyl-1-benzofuran-2-carboxamide
CID 66181896
7-bromo-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102914484
7-bromo-N-ethyl-N-phenyl-1-benzofuran-2-carboxamide
CID 38925942

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one (CID 105093405) is 1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)c1cc2cccc(Br)c2o1.
What is the InChIKey of 1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one?
The InChIKey is HDKAHJPLDDIYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO2/c1-15(2,3)8-7-12(17)13-9-10-5-4-6-11(16)14(10)18-13/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one?
1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one has a molecular weight of 309.20 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 105093405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).