5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran

C16H21BrO2 — CID 79763080

IUPAC5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1OCCC1C(Br)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C16H21BrO2/c1-10-13(6-7-18-10)15(17)11-4-5-14-12(8-11)9-16(2,3)19-14/h4-5,8,10,13,15H,6-7,9H2,1-3H3
InChIKeyQPNHPHXWNDNCGC-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.26
Rot. Bonds2

About 5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran

5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 79763080) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
PubChem CID79763080
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1OCCC1C(Br)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C16H21BrO2/c1-10-13(6-7-18-10)15(17)11-4-5-14-12(8-11)9-16(2,3)19-14/h4-5,8,10,13,15H,6-7,9H2,1-3H3
InChIKeyQPNHPHXWNDNCGC-UHFFFAOYSA-N
XLogP4.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.26
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-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran (CID 79763080) is 5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran is CC1OCCC1C(Br)c1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of 5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is QPNHPHXWNDNCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-10-13(6-7-18-10)15(17)11-4-5-14-12(8-11)9-16(2,3)19-14/h4-5,8,10,13,15H,6-7,9H2,1-3H3.
What are the key properties of 5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 325.25 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 79763080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).