5-(bromomethyl)-1,3-dihydro-2-benzofuran

C9H9BrO — CID 58200106

IUPAC5-(bromomethyl)-1,3-dihydro-2-benzofuran
SMILESBrCc1ccc2c(c1)COC2
InChIInChI=1S/C9H9BrO/c10-4-7-1-2-8-5-11-6-9(8)3-7/h1-3H,4-6H2
InChIKeyCIRVAEJDKAWZIA-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.61
Rot. Bonds1

About 5-(bromomethyl)-1,3-dihydro-2-benzofuran

5-(bromomethyl)-1,3-dihydro-2-benzofuran (PubChem CID 58200106) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 5-(bromomethyl)-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-(bromomethyl)-1,3-dihydro-2-benzofuran
PubChem CID58200106
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name5-(bromomethyl)-1,3-dihydro-2-benzofuran
SMILESBrCc1ccc2c(c1)COC2
InChIInChI=1S/C9H9BrO/c10-4-7-1-2-8-5-11-6-9(8)3-7/h1-3H,4-6H2
InChIKeyCIRVAEJDKAWZIA-UHFFFAOYSA-N
XLogP2.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-(bromomethyl)-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-(bromomethyl)-1,3-dihydro-2-benzofuran (CID 58200106) is 5-(bromomethyl)-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-(bromomethyl)-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-(bromomethyl)-1,3-dihydro-2-benzofuran is BrCc1ccc2c(c1)COC2.
What is the InChIKey of 5-(bromomethyl)-1,3-dihydro-2-benzofuran?
The InChIKey is CIRVAEJDKAWZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c10-4-7-1-2-8-5-11-6-9(8)3-7/h1-3H,4-6H2.
What are the key properties of 5-(bromomethyl)-1,3-dihydro-2-benzofuran?
5-(bromomethyl)-1,3-dihydro-2-benzofuran has a molecular weight of 213.07 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 58200106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).