2,4-dibromo-5-methylbenzonitrile

C8H5Br2N — CID 12580552

IUPAC2,4-dibromo-5-methylbenzonitrile
SMILESCc1cc(C#N)c(Br)cc1Br
InChIInChI=1S/C8H5Br2N/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3H,1H3
InChIKeyYMTCBKGHPRROKL-UHFFFAOYSA-N
MW274.94 g/mol
LogP3.39
Rot. Bonds

About 2,4-dibromo-5-methylbenzonitrile

2,4-dibromo-5-methylbenzonitrile (PubChem CID 12580552) has the molecular formula C8H5Br2N and a molecular weight of 274.94 g/mol. Its IUPAC name is 2,4-dibromo-5-methylbenzonitrile.

Molecular Properties

Compound Name2,4-dibromo-5-methylbenzonitrile
PubChem CID12580552
Molecular FormulaC8H5Br2N
Molecular Weight274.94 g/mol
Exact Mass272.88
IUPAC Name2,4-dibromo-5-methylbenzonitrile
SMILESCc1cc(C#N)c(Br)cc1Br
InChIInChI=1S/C8H5Br2N/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3H,1H3
InChIKeyYMTCBKGHPRROKL-UHFFFAOYSA-N
XLogP3.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.94
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,4-dibromo-5-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2,5-dimethylbenzonitrile
CID 56604249
2,4,5-tribromobenzonitrile
CID 119003034
4-bromo-2-fluoro-5-methylbenzonitrile
CID 34175419
5-bromo-2-hydroxy-4-methylbenzonitrile
CID 67186294
2-bromo-5-methoxy-4-methylbenzonitrile
CID 117324664
2,4-dibromo-5-hydroxybenzonitrile
CID 131338627
2-acetyl-5-bromo-4-methylbenzonitrile
CID 171008316
2-bromo-5-methylbenzonitrile
CID 12557201
4-bromo-2-cyano-5-methylbenzenesulfonyl chloride
CID 118844502
5-bromo-4-chloro-2-methylbenzonitrile
CID 131441428
4-bromo-5-hydroxy-2-methylbenzonitrile
CID 131314645
2,5-dibromo-4-chlorobenzonitrile
CID 169336345

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-5-methylbenzonitrile?
The IUPAC name of 2,4-dibromo-5-methylbenzonitrile (CID 12580552) is 2,4-dibromo-5-methylbenzonitrile.
What is the SMILES notation for 2,4-dibromo-5-methylbenzonitrile?
The canonical SMILES for 2,4-dibromo-5-methylbenzonitrile is Cc1cc(C#N)c(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-5-methylbenzonitrile?
The InChIKey is YMTCBKGHPRROKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2N/c1-5-2-6(4-11)8(10)3-7(5)9/h2-3H,1H3.
What are the key properties of 2,4-dibromo-5-methylbenzonitrile?
2,4-dibromo-5-methylbenzonitrile has a molecular weight of 274.94 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-5-methylbenzonitrile is sourced from PubChem (CID 12580552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).