5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one

C10H9BrO3 — CID 66644089

IUPAC5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1ccc(Br)c2CCO
InChIInChI=1S/C10H9BrO3/c11-9-2-1-7-8(5-14-10(7)13)6(9)3-4-12/h1-2,12H,3-5H2
InChIKeyQPLJJRROTIDKCV-UHFFFAOYSA-N
MW257.08 g/mol
LogP1.65
Rot. Bonds2

About 5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one

5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one (PubChem CID 66644089) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one
PubChem CID66644089
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2c1ccc(Br)c2CCO
InChIInChI=1S/C10H9BrO3/c11-9-2-1-7-8(5-14-10(7)13)6(9)3-4-12/h1-2,12H,3-5H2
InChIKeyQPLJJRROTIDKCV-UHFFFAOYSA-N
XLogP1.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one?
The IUPAC name of 5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one (CID 66644089) is 5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one is O=C1OCc2c1ccc(Br)c2CCO.
What is the InChIKey of 5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one?
The InChIKey is QPLJJRROTIDKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c11-9-2-1-7-8(5-14-10(7)13)6(9)3-4-12/h1-2,12H,3-5H2.
What are the key properties of 5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one?
5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one has a molecular weight of 257.08 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 66644089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).