5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran

C14H17BrO2 — CID 63019928

IUPAC5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran
SMILESBrC(c1ccc2c(c1)COC2)C1CCCCO1
InChIInChI=1S/C14H17BrO2/c15-14(13-3-1-2-6-17-13)10-4-5-11-8-16-9-12(11)7-10/h4-5,7,13-14H,1-3,6,8-9H2
InChIKeyHATXKWMRTXDRKS-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.72
Rot. Bonds2

About 5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran

5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran (PubChem CID 63019928) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran
PubChem CID63019928
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran
SMILESBrC(c1ccc2c(c1)COC2)C1CCCCO1
InChIInChI=1S/C14H17BrO2/c15-14(13-3-1-2-6-17-13)10-4-5-11-8-16-9-12(11)7-10/h4-5,7,13-14H,1-3,6,8-9H2
InChIKeyHATXKWMRTXDRKS-UHFFFAOYSA-N
XLogP3.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.72
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 5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran (CID 63019928) is 5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran is BrC(c1ccc2c(c1)COC2)C1CCCCO1.
What is the InChIKey of 5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran?
The InChIKey is HATXKWMRTXDRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c15-14(13-3-1-2-6-17-13)10-4-5-11-8-16-9-12(11)7-10/h4-5,7,13-14H,1-3,6,8-9H2.
What are the key properties of 5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran?
5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran has a molecular weight of 297.19 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(oxan-2-yl)methyl]-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 63019928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).