2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C9H11BrO2 — CID 11413589

IUPAC2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESO=C1CCCC2=C1CC(CBr)O2
InChIInChI=1S/C9H11BrO2/c10-5-6-4-7-8(11)2-1-3-9(7)12-6/h6H,1-5H2
InChIKeyDMWDTIHJQVSXLG-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.18
Rot. Bonds1

About 2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 11413589) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID11413589
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESO=C1CCCC2=C1CC(CBr)O2
InChIInChI=1S/C9H11BrO2/c10-5-6-4-7-8(11)2-1-3-9(7)12-6/h6H,1-5H2
InChIKeyDMWDTIHJQVSXLG-UHFFFAOYSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of 2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 11413589) is 2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for 2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is O=C1CCCC2=C1CC(CBr)O2.
What is the InChIKey of 2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is DMWDTIHJQVSXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c10-5-6-4-7-8(11)2-1-3-9(7)12-6/h6H,1-5H2.
What are the key properties of 2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 231.09 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 11413589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).