4-(1,2-dibromoethyl)benzonitrile

C9H7Br2N — CID 147919374

IUPAC4-(1,2-dibromoethyl)benzonitrile
SMILESN#Cc1ccc(C(Br)CBr)cc1
InChIInChI=1S/C9H7Br2N/c10-5-9(11)8-3-1-7(6-12)2-4-8/h1-4,9H,5H2
InChIKeyIHSJLSUZAFEBDT-UHFFFAOYSA-N
MW288.97 g/mol
LogP3.39
Rot. Bonds2

About 4-(1,2-dibromoethyl)benzonitrile

4-(1,2-dibromoethyl)benzonitrile (PubChem CID 147919374) has the molecular formula C9H7Br2N and a molecular weight of 288.97 g/mol. Its IUPAC name is 4-(1,2-dibromoethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,2-dibromoethyl)benzonitrile
PubChem CID147919374
Molecular FormulaC9H7Br2N
Molecular Weight288.97 g/mol
Exact Mass286.89
IUPAC Name4-(1,2-dibromoethyl)benzonitrile
SMILESN#Cc1ccc(C(Br)CBr)cc1
InChIInChI=1S/C9H7Br2N/c10-5-9(11)8-3-1-7(6-12)2-4-8/h1-4,9H,5H2
InChIKeyIHSJLSUZAFEBDT-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
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

4-(1,2-dibromo-2-phenylethyl)benzonitrile
CID 13431601
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-[(2R)-1-aminopropan-2-yl]benzonitrile
CID 139426388
4-(4-bromo-1,2-dihydroxybutyl)benzonitrile
CID 171891735
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile
CID 71129166
4-[1-(4-cyanophenyl)propyl]benzonitrile
CID 143564661
4-(3-bromoprop-1-ynyl)benzonitrile
CID 86204167
4-(1-aminoethyl)benzonitrile
CID 11544790
4-[(2R)-3-methylbutan-2-yl]benzonitrile
CID 89060357
4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dibromoethyl)benzonitrile?
The IUPAC name of 4-(1,2-dibromoethyl)benzonitrile (CID 147919374) is 4-(1,2-dibromoethyl)benzonitrile.
What is the SMILES notation for 4-(1,2-dibromoethyl)benzonitrile?
The canonical SMILES for 4-(1,2-dibromoethyl)benzonitrile is N#Cc1ccc(C(Br)CBr)cc1.
What is the InChIKey of 4-(1,2-dibromoethyl)benzonitrile?
The InChIKey is IHSJLSUZAFEBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2N/c10-5-9(11)8-3-1-7(6-12)2-4-8/h1-4,9H,5H2.
What are the key properties of 4-(1,2-dibromoethyl)benzonitrile?
4-(1,2-dibromoethyl)benzonitrile has a molecular weight of 288.97 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dibromoethyl)benzonitrile is sourced from PubChem (CID 147919374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).