2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile

C17H12BrNO — CID 174315644

IUPAC2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cc2cc(CCBr)ccc2o1
InChIInChI=1S/C17H12BrNO/c18-8-7-12-5-6-16-14(9-12)10-17(20-16)15-4-2-1-3-13(15)11-19/h1-6,9-10H,7-8H2
InChIKeyWEBWRKXDXFWJKF-UHFFFAOYSA-N
MW326.19 g/mol
LogP4.91
Rot. Bonds3

About 2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile

2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile (PubChem CID 174315644) has the molecular formula C17H12BrNO and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile
PubChem CID174315644
Molecular FormulaC17H12BrNO
Molecular Weight326.19 g/mol
Exact Mass325.01
IUPAC Name2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cc2cc(CCBr)ccc2o1
InChIInChI=1S/C17H12BrNO/c18-8-7-12-5-6-16-14(9-12)10-17(20-16)15-4-2-1-3-13(15)11-19/h1-6,9-10H,7-8H2
InChIKeyWEBWRKXDXFWJKF-UHFFFAOYSA-N
XLogP4.91
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 54.91
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 2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile?
The IUPAC name of 2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile (CID 174315644) is 2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile.
What is the SMILES notation for 2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile?
The canonical SMILES for 2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile is N#Cc1ccccc1-c1cc2cc(CCBr)ccc2o1.
What is the InChIKey of 2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile?
The InChIKey is WEBWRKXDXFWJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO/c18-8-7-12-5-6-16-14(9-12)10-17(20-16)15-4-2-1-3-13(15)11-19/h1-6,9-10H,7-8H2.
What are the key properties of 2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile?
2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile has a molecular weight of 326.19 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile is sourced from PubChem (CID 174315644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).