2-(2-bromoethyl)benzonitrile

C9H8BrN — CID 57227888

IUPAC2-(2-bromoethyl)benzonitrile
SMILESN#Cc1ccccc1CCBr
InChIInChI=1S/C9H8BrN/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-6H2
InChIKeyIYZRKPDDKSEWCW-UHFFFAOYSA-N
MW210.07 g/mol
LogP2.50
Rot. Bonds2

About 2-(2-bromoethyl)benzonitrile

2-(2-bromoethyl)benzonitrile (PubChem CID 57227888) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 2-(2-bromoethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-bromoethyl)benzonitrile
PubChem CID57227888
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name2-(2-bromoethyl)benzonitrile
SMILESN#Cc1ccccc1CCBr
InChIInChI=1S/C9H8BrN/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-6H2
InChIKeyIYZRKPDDKSEWCW-UHFFFAOYSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 52.50
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

2-(iodomethyl)benzonitrile
CID 64788563
2-(2-aminoethyl)benzonitrile;hydrochloride
CID 50999321
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-[3-(2-bromophenyl)propyl]benzonitrile
CID 102008696
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile
CID 141010683
2-[3-(dimethylamino)propyl]benzonitrile
CID 10702796
2-(2-ethoxyethyl)benzonitrile
CID 134604790
1-(2-bromoethyl)-2-propylbenzene
CID 70218831
2-(2-carbazol-9-ylethyl)benzonitrile
CID 15984166
2-[2-(tert-butylamino)ethyl]benzonitrile
CID 107937025
2-(2-cyanophenyl)ethyl formate
CID 87149714

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)benzonitrile?
The IUPAC name of 2-(2-bromoethyl)benzonitrile (CID 57227888) is 2-(2-bromoethyl)benzonitrile.
What is the SMILES notation for 2-(2-bromoethyl)benzonitrile?
The canonical SMILES for 2-(2-bromoethyl)benzonitrile is N#Cc1ccccc1CCBr.
What is the InChIKey of 2-(2-bromoethyl)benzonitrile?
The InChIKey is IYZRKPDDKSEWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-6H2.
What are the key properties of 2-(2-bromoethyl)benzonitrile?
2-(2-bromoethyl)benzonitrile has a molecular weight of 210.07 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)benzonitrile is sourced from PubChem (CID 57227888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).