9-bromo-1,2-dihydrobenzo[e][1]benzofuran

C12H9BrO — CID 171477282

IUPAC9-bromo-1,2-dihydrobenzo[e][1]benzofuran
SMILESBrc1cccc2ccc3c(c12)CCO3
InChIInChI=1S/C12H9BrO/c13-10-3-1-2-8-4-5-11-9(12(8)10)6-7-14-11/h1-5H,6-7H2
InChIKeyUEMGSDVWJAJWAH-UHFFFAOYSA-N
MW249.11 g/mol
LogP3.54
Rot. Bonds

About 9-bromo-1,2-dihydrobenzo[e][1]benzofuran

9-bromo-1,2-dihydrobenzo[e][1]benzofuran (PubChem CID 171477282) has the molecular formula C12H9BrO and a molecular weight of 249.11 g/mol. Its IUPAC name is 9-bromo-1,2-dihydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name9-bromo-1,2-dihydrobenzo[e][1]benzofuran
PubChem CID171477282
Molecular FormulaC12H9BrO
Molecular Weight249.11 g/mol
Exact Mass247.98
IUPAC Name9-bromo-1,2-dihydrobenzo[e][1]benzofuran
SMILESBrc1cccc2ccc3c(c12)CCO3
InChIInChI=1S/C12H9BrO/c13-10-3-1-2-8-4-5-11-9(12(8)10)6-7-14-11/h1-5H,6-7H2
InChIKeyUEMGSDVWJAJWAH-UHFFFAOYSA-N
XLogP3.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1,2-dihydrobenzo[e][1]benzofuran?
The IUPAC name of 9-bromo-1,2-dihydrobenzo[e][1]benzofuran (CID 171477282) is 9-bromo-1,2-dihydrobenzo[e][1]benzofuran.
What is the SMILES notation for 9-bromo-1,2-dihydrobenzo[e][1]benzofuran?
The canonical SMILES for 9-bromo-1,2-dihydrobenzo[e][1]benzofuran is Brc1cccc2ccc3c(c12)CCO3.
What is the InChIKey of 9-bromo-1,2-dihydrobenzo[e][1]benzofuran?
The InChIKey is UEMGSDVWJAJWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO/c13-10-3-1-2-8-4-5-11-9(12(8)10)6-7-14-11/h1-5H,6-7H2.
What are the key properties of 9-bromo-1,2-dihydrobenzo[e][1]benzofuran?
9-bromo-1,2-dihydrobenzo[e][1]benzofuran has a molecular weight of 249.11 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1,2-dihydrobenzo[e][1]benzofuran is sourced from PubChem (CID 171477282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).