7-bromo-1-benzofuran-3-one

C8H5BrO2 — CID 4137896

IUPAC7-bromo-1-benzofuran-3-one
SMILESO=C1COc2c(Br)cccc21
InChIInChI=1S/C8H5BrO2/c9-6-3-1-2-5-7(10)4-11-8(5)6/h1-3H,4H2
InChIKeyMGCVLLXCJNKGCS-UHFFFAOYSA-N
MW213.03 g/mol
LogP2.02
Rot. Bonds

About 7-bromo-1-benzofuran-3-one

7-bromo-1-benzofuran-3-one (PubChem CID 4137896) has the molecular formula C8H5BrO2 and a molecular weight of 213.03 g/mol. Its IUPAC name is 7-bromo-1-benzofuran-3-one.

Molecular Properties

Compound Name7-bromo-1-benzofuran-3-one
PubChem CID4137896
Molecular FormulaC8H5BrO2
Molecular Weight213.03 g/mol
Exact Mass211.95
IUPAC Name7-bromo-1-benzofuran-3-one
SMILESO=C1COc2c(Br)cccc21
InChIInChI=1S/C8H5BrO2/c9-6-3-1-2-5-7(10)4-11-8(5)6/h1-3H,4H2
InChIKeyMGCVLLXCJNKGCS-UHFFFAOYSA-N
XLogP2.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.03
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-benzofuran-3-one?
The IUPAC name of 7-bromo-1-benzofuran-3-one (CID 4137896) is 7-bromo-1-benzofuran-3-one.
What is the SMILES notation for 7-bromo-1-benzofuran-3-one?
The canonical SMILES for 7-bromo-1-benzofuran-3-one is O=C1COc2c(Br)cccc21.
What is the InChIKey of 7-bromo-1-benzofuran-3-one?
The InChIKey is MGCVLLXCJNKGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO2/c9-6-3-1-2-5-7(10)4-11-8(5)6/h1-3H,4H2.
What are the key properties of 7-bromo-1-benzofuran-3-one?
7-bromo-1-benzofuran-3-one has a molecular weight of 213.03 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-benzofuran-3-one is sourced from PubChem (CID 4137896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).