2,4,5-tribromobenzonitrile

C7H2Br3N — CID 119003034

IUPAC2,4,5-tribromobenzonitrile
SMILESN#Cc1cc(Br)c(Br)cc1Br
InChIInChI=1S/C7H2Br3N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H
InChIKeyHYEIGZZZGGDMPJ-UHFFFAOYSA-N
MW339.81 g/mol
LogP3.85
Rot. Bonds

About 2,4,5-tribromobenzonitrile

2,4,5-tribromobenzonitrile (PubChem CID 119003034) has the molecular formula C7H2Br3N and a molecular weight of 339.81 g/mol. Its IUPAC name is 2,4,5-tribromobenzonitrile.

Molecular Properties

Compound Name2,4,5-tribromobenzonitrile
PubChem CID119003034
Molecular FormulaC7H2Br3N
Molecular Weight339.81 g/mol
Exact Mass336.77
IUPAC Name2,4,5-tribromobenzonitrile
SMILESN#Cc1cc(Br)c(Br)cc1Br
InChIInChI=1S/C7H2Br3N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H
InChIKeyHYEIGZZZGGDMPJ-UHFFFAOYSA-N
XLogP3.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-5-methylbenzonitrile
CID 12580552
2,4-dibromo-5-hydroxybenzonitrile
CID 131338627
2,5-dibromo-4-chlorobenzonitrile
CID 169336345
4,5-dibromo-2-fluorobenzonitrile
CID 118846547
4-bromo-6-fluorobenzene-1,3-dicarbonitrile;methane
CID 159531778
6-bromo-1,3-benzodioxole-5-carbonitrile
CID 2764398
4-amino-2-bromo-5-chlorobenzonitrile
CID 166522473
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
2-acetyl-4,5-dibromobenzonitrile
CID 171007294
4,6-dibromopyridine-3-carbonitrile
CID 118846664
2-bromo-5-methylbenzonitrile
CID 12557201
6-bromo-2,2,3,3-tetrafluoro-1,4-benzodioxine-7-carbonitrile
CID 117496554

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tribromobenzonitrile?
The IUPAC name of 2,4,5-tribromobenzonitrile (CID 119003034) is 2,4,5-tribromobenzonitrile.
What is the SMILES notation for 2,4,5-tribromobenzonitrile?
The canonical SMILES for 2,4,5-tribromobenzonitrile is N#Cc1cc(Br)c(Br)cc1Br.
What is the InChIKey of 2,4,5-tribromobenzonitrile?
The InChIKey is HYEIGZZZGGDMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Br3N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H.
What are the key properties of 2,4,5-tribromobenzonitrile?
2,4,5-tribromobenzonitrile has a molecular weight of 339.81 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tribromobenzonitrile is sourced from PubChem (CID 119003034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).