2-(2-bromo-3,5-dimethylphenyl)propanenitrile

C11H12BrN — CID 84799065

IUPAC2-(2-bromo-3,5-dimethylphenyl)propanenitrile
SMILESCc1cc(C)c(Br)c(C(C)C#N)c1
InChIInChI=1S/C11H12BrN/c1-7-4-8(2)11(12)10(5-7)9(3)6-13/h4-5,9H,1-3H3
InChIKeyCFGAUUNDBJNGEI-UHFFFAOYSA-N
MW238.13 g/mol
LogP3.69
Rot. Bonds1

About 2-(2-bromo-3,5-dimethylphenyl)propanenitrile

2-(2-bromo-3,5-dimethylphenyl)propanenitrile (PubChem CID 84799065) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 2-(2-bromo-3,5-dimethylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(2-bromo-3,5-dimethylphenyl)propanenitrile
PubChem CID84799065
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name2-(2-bromo-3,5-dimethylphenyl)propanenitrile
SMILESCc1cc(C)c(Br)c(C(C)C#N)c1
InChIInChI=1S/C11H12BrN/c1-7-4-8(2)11(12)10(5-7)9(3)6-13/h4-5,9H,1-3H3
InChIKeyCFGAUUNDBJNGEI-UHFFFAOYSA-N
XLogP3.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,5-dimethylphenyl)propanenitrile?
The IUPAC name of 2-(2-bromo-3,5-dimethylphenyl)propanenitrile (CID 84799065) is 2-(2-bromo-3,5-dimethylphenyl)propanenitrile.
What is the SMILES notation for 2-(2-bromo-3,5-dimethylphenyl)propanenitrile?
The canonical SMILES for 2-(2-bromo-3,5-dimethylphenyl)propanenitrile is Cc1cc(C)c(Br)c(C(C)C#N)c1.
What is the InChIKey of 2-(2-bromo-3,5-dimethylphenyl)propanenitrile?
The InChIKey is CFGAUUNDBJNGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c1-7-4-8(2)11(12)10(5-7)9(3)6-13/h4-5,9H,1-3H3.
What are the key properties of 2-(2-bromo-3,5-dimethylphenyl)propanenitrile?
2-(2-bromo-3,5-dimethylphenyl)propanenitrile has a molecular weight of 238.13 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,5-dimethylphenyl)propanenitrile is sourced from PubChem (CID 84799065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).