2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile

C17H11Br2NO — CID 174315653

IUPAC2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile
SMILESN#Cc1ccccc1-c1oc2ccc(CCBr)cc2c1Br
InChIInChI=1S/C17H11Br2NO/c18-8-7-11-5-6-15-14(9-11)16(19)17(21-15)13-4-2-1-3-12(13)10-20/h1-6,9H,7-8H2
InChIKeyVHVOIYJRZDDWGR-UHFFFAOYSA-N
MW405.09 g/mol
LogP5.67
Rot. Bonds3

About 2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile

2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile (PubChem CID 174315653) has the molecular formula C17H11Br2NO and a molecular weight of 405.09 g/mol. Its IUPAC name is 2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile
PubChem CID174315653
Molecular FormulaC17H11Br2NO
Molecular Weight405.09 g/mol
Exact Mass402.92
IUPAC Name2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile
SMILESN#Cc1ccccc1-c1oc2ccc(CCBr)cc2c1Br
InChIInChI=1S/C17H11Br2NO/c18-8-7-11-5-6-15-14(9-11)16(19)17(21-15)13-4-2-1-3-12(13)10-20/h1-6,9H,7-8H2
InChIKeyVHVOIYJRZDDWGR-UHFFFAOYSA-N
XLogP5.67
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.09
LogP ≤ 55.67
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-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile?
The IUPAC name of 2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile (CID 174315653) is 2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile.
What is the SMILES notation for 2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile?
The canonical SMILES for 2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile is N#Cc1ccccc1-c1oc2ccc(CCBr)cc2c1Br.
What is the InChIKey of 2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile?
The InChIKey is VHVOIYJRZDDWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2NO/c18-8-7-11-5-6-15-14(9-11)16(19)17(21-15)13-4-2-1-3-12(13)10-20/h1-6,9H,7-8H2.
What are the key properties of 2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile?
2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile has a molecular weight of 405.09 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(2-bromoethyl)-1-benzofuran-2-yl]benzonitrile is sourced from PubChem (CID 174315653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).