3,4-dibromo-5-chlorobenzonitrile

C7H2Br2ClN — CID 169336449

IUPAC3,4-dibromo-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)c(Br)c(Br)c1
InChIInChI=1S/C7H2Br2ClN/c8-5-1-4(3-11)2-6(10)7(5)9/h1-2H
InChIKeyXVNBGAOZHOIXHQ-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.74
Rot. Bonds

About 3,4-dibromo-5-chlorobenzonitrile

3,4-dibromo-5-chlorobenzonitrile (PubChem CID 169336449) has the molecular formula C7H2Br2ClN and a molecular weight of 295.36 g/mol. Its IUPAC name is 3,4-dibromo-5-chlorobenzonitrile.

Molecular Properties

Compound Name3,4-dibromo-5-chlorobenzonitrile
PubChem CID169336449
Molecular FormulaC7H2Br2ClN
Molecular Weight295.36 g/mol
Exact Mass292.82
IUPAC Name3,4-dibromo-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)c(Br)c(Br)c1
InChIInChI=1S/C7H2Br2ClN/c8-5-1-4(3-11)2-6(10)7(5)9/h1-2H
InChIKeyXVNBGAOZHOIXHQ-UHFFFAOYSA-N
XLogP3.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile
CID 167723783
3,5-dichloro-4-sulfanylbenzonitrile
CID 177238776
6-bromo-4-chlorodibenzofuran-2-carbonitrile
CID 155763683
2-bromobenzene-1,3,5-tricarbonitrile
CID 12575939
3,4-dichloro-5-(trifluoromethyl)benzonitrile
CID 71384965
methyl 2,3-dibromo-5-cyanobenzoate
CID 130775471
5-chloro-4-methylbenzene-1,3-dicarbonitrile
CID 90227177
3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168584012
3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile
CID 20987819
2-bromo-3,5-dichloro-6-fluorobenzonitrile
CID 169336315
4-amino-3-bromo-5-fluorobenzonitrile
CID 28820660
3-bromo-4-fluoro-5-hydroxybenzonitrile
CID 131117980

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-chlorobenzonitrile?
The IUPAC name of 3,4-dibromo-5-chlorobenzonitrile (CID 169336449) is 3,4-dibromo-5-chlorobenzonitrile.
What is the SMILES notation for 3,4-dibromo-5-chlorobenzonitrile?
The canonical SMILES for 3,4-dibromo-5-chlorobenzonitrile is N#Cc1cc(Cl)c(Br)c(Br)c1.
What is the InChIKey of 3,4-dibromo-5-chlorobenzonitrile?
The InChIKey is XVNBGAOZHOIXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Br2ClN/c8-5-1-4(3-11)2-6(10)7(5)9/h1-2H.
What are the key properties of 3,4-dibromo-5-chlorobenzonitrile?
3,4-dibromo-5-chlorobenzonitrile has a molecular weight of 295.36 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-chlorobenzonitrile is sourced from PubChem (CID 169336449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).