4-bromo-2,5-dimethylbenzonitrile

C9H8BrN — CID 56604249

IUPAC4-bromo-2,5-dimethylbenzonitrile
SMILESCc1cc(C#N)c(C)cc1Br
InChIInChI=1S/C9H8BrN/c1-6-4-9(10)7(2)3-8(6)5-11/h3-4H,1-2H3
InChIKeyHZMQTNIFPKVBFC-UHFFFAOYSA-N
MW210.07 g/mol
LogP2.94
Rot. Bonds

About 4-bromo-2,5-dimethylbenzonitrile

4-bromo-2,5-dimethylbenzonitrile (PubChem CID 56604249) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 4-bromo-2,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-bromo-2,5-dimethylbenzonitrile
PubChem CID56604249
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name4-bromo-2,5-dimethylbenzonitrile
SMILESCc1cc(C#N)c(C)cc1Br
InChIInChI=1S/C9H8BrN/c1-6-4-9(10)7(2)3-8(6)5-11/h3-4H,1-2H3
InChIKeyHZMQTNIFPKVBFC-UHFFFAOYSA-N
XLogP2.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-bromo-2,5-dimethylbenzonitrile 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

2,4-dibromo-5-methylbenzonitrile
CID 12580552
4-bromo-5-hydroxy-2-methylbenzonitrile
CID 131314645
4-bromo-2-fluoro-5-methylbenzonitrile
CID 34175419
5-bromo-4-chloro-2-methylbenzonitrile
CID 131441428
5-bromo-2-hydroxy-4-methylbenzonitrile
CID 67186294
5-bromo-4-isocyano-2-methylbenzonitrile
CID 140759937
2-acetyl-5-bromo-4-methylbenzonitrile
CID 171008316
4-bromo-2-cyano-5-methylbenzenesulfonyl chloride
CID 118844502
2-bromo-5-methoxy-4-methylbenzonitrile
CID 117324664
4-(bromomethyl)-5-iodo-2-methylbenzonitrile
CID 171019657
4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile
CID 131037934
2-bromo-5-methylbenzonitrile
CID 12557201

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethylbenzonitrile?
The IUPAC name of 4-bromo-2,5-dimethylbenzonitrile (CID 56604249) is 4-bromo-2,5-dimethylbenzonitrile.
What is the SMILES notation for 4-bromo-2,5-dimethylbenzonitrile?
The canonical SMILES for 4-bromo-2,5-dimethylbenzonitrile is Cc1cc(C#N)c(C)cc1Br.
What is the InChIKey of 4-bromo-2,5-dimethylbenzonitrile?
The InChIKey is HZMQTNIFPKVBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c1-6-4-9(10)7(2)3-8(6)5-11/h3-4H,1-2H3.
What are the key properties of 4-bromo-2,5-dimethylbenzonitrile?
4-bromo-2,5-dimethylbenzonitrile has a molecular weight of 210.07 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethylbenzonitrile is sourced from PubChem (CID 56604249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).