2-(2-bromocycloheptyl)-7-chloro-1-benzofuran

C15H16BrClO — CID 114732835

IUPAC2-(2-bromocycloheptyl)-7-chloro-1-benzofuran
SMILESClc1cccc2cc(C3CCCCCC3Br)oc12
InChIInChI=1S/C15H16BrClO/c16-12-7-3-1-2-6-11(12)14-9-10-5-4-8-13(17)15(10)18-14/h4-5,8-9,11-12H,1-3,6-7H2
InChIKeyIRBBJJLHYZUZOU-UHFFFAOYSA-N
MW327.65 g/mol
LogP5.90
Rot. Bonds1

About 2-(2-bromocycloheptyl)-7-chloro-1-benzofuran

2-(2-bromocycloheptyl)-7-chloro-1-benzofuran (PubChem CID 114732835) has the molecular formula C15H16BrClO and a molecular weight of 327.65 g/mol. Its IUPAC name is 2-(2-bromocycloheptyl)-7-chloro-1-benzofuran.

Molecular Properties

Compound Name2-(2-bromocycloheptyl)-7-chloro-1-benzofuran
PubChem CID114732835
Molecular FormulaC15H16BrClO
Molecular Weight327.65 g/mol
Exact Mass326.01
IUPAC Name2-(2-bromocycloheptyl)-7-chloro-1-benzofuran
SMILESClc1cccc2cc(C3CCCCCC3Br)oc12
InChIInChI=1S/C15H16BrClO/c16-12-7-3-1-2-6-11(12)14-9-10-5-4-8-13(17)15(10)18-14/h4-5,8-9,11-12H,1-3,6-7H2
InChIKeyIRBBJJLHYZUZOU-UHFFFAOYSA-N
XLogP5.90
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.65
LogP ≤ 55.90
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 2-(2-bromocycloheptyl)-7-chloro-1-benzofuran?
The IUPAC name of 2-(2-bromocycloheptyl)-7-chloro-1-benzofuran (CID 114732835) is 2-(2-bromocycloheptyl)-7-chloro-1-benzofuran.
What is the SMILES notation for 2-(2-bromocycloheptyl)-7-chloro-1-benzofuran?
The canonical SMILES for 2-(2-bromocycloheptyl)-7-chloro-1-benzofuran is Clc1cccc2cc(C3CCCCCC3Br)oc12.
What is the InChIKey of 2-(2-bromocycloheptyl)-7-chloro-1-benzofuran?
The InChIKey is IRBBJJLHYZUZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClO/c16-12-7-3-1-2-6-11(12)14-9-10-5-4-8-13(17)15(10)18-14/h4-5,8-9,11-12H,1-3,6-7H2.
What are the key properties of 2-(2-bromocycloheptyl)-7-chloro-1-benzofuran?
2-(2-bromocycloheptyl)-7-chloro-1-benzofuran has a molecular weight of 327.65 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromocycloheptyl)-7-chloro-1-benzofuran is sourced from PubChem (CID 114732835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).