3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one

C14H13BrO2 — CID 81416509

IUPAC3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one
SMILESCC1(C)C(=O)CC1c1cc2cc(Br)ccc2o1
InChIInChI=1S/C14H13BrO2/c1-14(2)10(7-13(14)16)12-6-8-5-9(15)3-4-11(8)17-12/h3-6,10H,7H2,1-2H3
InChIKeyUTZPNQVUBKMFTE-UHFFFAOYSA-N
MW293.16 g/mol
LogP4.28
Rot. Bonds1

About 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one

3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one (PubChem CID 81416509) has the molecular formula C14H13BrO2 and a molecular weight of 293.16 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one
PubChem CID81416509
Molecular FormulaC14H13BrO2
Molecular Weight293.16 g/mol
Exact Mass292.01
IUPAC Name3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one
SMILESCC1(C)C(=O)CC1c1cc2cc(Br)ccc2o1
InChIInChI=1S/C14H13BrO2/c1-14(2)10(7-13(14)16)12-6-8-5-9(15)3-4-11(8)17-12/h3-6,10H,7H2,1-2H3
InChIKeyUTZPNQVUBKMFTE-UHFFFAOYSA-N
XLogP4.28
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one (CID 81416509) is 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one is CC1(C)C(=O)CC1c1cc2cc(Br)ccc2o1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one?
The InChIKey is UTZPNQVUBKMFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO2/c1-14(2)10(7-13(14)16)12-6-8-5-9(15)3-4-11(8)17-12/h3-6,10H,7H2,1-2H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one?
3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one has a molecular weight of 293.16 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-yl)-2,2-dimethylcyclobutan-1-one is sourced from PubChem (CID 81416509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).