3-bromo-5-(2-bromoethyl)benzonitrile

C9H7Br2N — CID 174679514

IUPAC3-bromo-5-(2-bromoethyl)benzonitrile
SMILESN#Cc1cc(Br)cc(CCBr)c1
InChIInChI=1S/C9H7Br2N/c10-2-1-7-3-8(6-12)5-9(11)4-7/h3-5H,1-2H2
InChIKeyUGXVYFWPBMQVHE-UHFFFAOYSA-N
MW288.97 g/mol
LogP3.26
Rot. Bonds2

About 3-bromo-5-(2-bromoethyl)benzonitrile

3-bromo-5-(2-bromoethyl)benzonitrile (PubChem CID 174679514) has the molecular formula C9H7Br2N and a molecular weight of 288.97 g/mol. Its IUPAC name is 3-bromo-5-(2-bromoethyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2-bromoethyl)benzonitrile
PubChem CID174679514
Molecular FormulaC9H7Br2N
Molecular Weight288.97 g/mol
Exact Mass286.89
IUPAC Name3-bromo-5-(2-bromoethyl)benzonitrile
SMILESN#Cc1cc(Br)cc(CCBr)c1
InChIInChI=1S/C9H7Br2N/c10-2-1-7-3-8(6-12)5-9(11)4-7/h3-5H,1-2H2
InChIKeyUGXVYFWPBMQVHE-UHFFFAOYSA-N
XLogP3.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.97
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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3-[3-(2-bromoethyl)phenyl]benzonitrile
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3-bromo-5-(4-propylanilino)benzonitrile
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3-[2-(4-bromophenyl)ethyl]benzonitrile
CID 71384938
3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
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(3-bromo-5-cyanophenyl)-methyl-oxoazanium
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5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile
CID 131377751

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-bromoethyl)benzonitrile?
The IUPAC name of 3-bromo-5-(2-bromoethyl)benzonitrile (CID 174679514) is 3-bromo-5-(2-bromoethyl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2-bromoethyl)benzonitrile?
The canonical SMILES for 3-bromo-5-(2-bromoethyl)benzonitrile is N#Cc1cc(Br)cc(CCBr)c1.
What is the InChIKey of 3-bromo-5-(2-bromoethyl)benzonitrile?
The InChIKey is UGXVYFWPBMQVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2N/c10-2-1-7-3-8(6-12)5-9(11)4-7/h3-5H,1-2H2.
What are the key properties of 3-bromo-5-(2-bromoethyl)benzonitrile?
3-bromo-5-(2-bromoethyl)benzonitrile has a molecular weight of 288.97 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-bromoethyl)benzonitrile is sourced from PubChem (CID 174679514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).