2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile

C10H9BrClN — CID 84806025

IUPAC2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile
SMILESCc1cc(Cl)c(Br)cc1C(C)C#N
InChIInChI=1S/C10H9BrClN/c1-6-3-10(12)9(11)4-8(6)7(2)5-13/h3-4,7H,1-2H3
InChIKeyZXOQZDRYUULAGH-UHFFFAOYSA-N
MW258.55 g/mol
LogP4.04
Rot. Bonds1

About 2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile

2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile (PubChem CID 84806025) has the molecular formula C10H9BrClN and a molecular weight of 258.55 g/mol. Its IUPAC name is 2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile
PubChem CID84806025
Molecular FormulaC10H9BrClN
Molecular Weight258.55 g/mol
Exact Mass256.96
IUPAC Name2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile
SMILESCc1cc(Cl)c(Br)cc1C(C)C#N
InChIInChI=1S/C10H9BrClN/c1-6-3-10(12)9(11)4-8(6)7(2)5-13/h3-4,7H,1-2H3
InChIKeyZXOQZDRYUULAGH-UHFFFAOYSA-N
XLogP4.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-bromo-4-chloro-2-methylphenyl)ethanamine
CID 84803604
5-bromo-4-chloro-2-methylbenzonitrile
CID 131441428
2-(2-bromo-5-chlorophenyl)propanenitrile
CID 130134968
1,5-dibromo-2-chloro-4-methylbenzene
CID 18927059
2-(2-bromo-3,5-dimethylphenyl)propanenitrile
CID 84799065
2-(4-fluoro-2-methylphenyl)propanenitrile
CID 130135001
2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile
CID 170554262
2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile
CID 84783023
2-(4-chloro-2-hydroxy-3-methylphenyl)propanenitrile
CID 130135122
2-(2,3-dichlorophenyl)propanenitrile
CID 69268424
2-(3-chloro-4-methoxy-5-methylphenyl)propanenitrile
CID 84781012
2-chloro-4-(difluoromethyl)-5-methylbenzonitrile
CID 122646546

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile?
The IUPAC name of 2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile (CID 84806025) is 2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile.
What is the SMILES notation for 2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile?
The canonical SMILES for 2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile is Cc1cc(Cl)c(Br)cc1C(C)C#N.
What is the InChIKey of 2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile?
The InChIKey is ZXOQZDRYUULAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN/c1-6-3-10(12)9(11)4-8(6)7(2)5-13/h3-4,7H,1-2H3.
What are the key properties of 2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile?
2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile has a molecular weight of 258.55 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-chloro-2-methylphenyl)propanenitrile is sourced from PubChem (CID 84806025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).