2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile

C12H13BrClN — CID 84813865

IUPAC2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile
SMILESCc1c(Cl)cc(C(C)(C)C#N)c(C)c1Br
InChIInChI=1S/C12H13BrClN/c1-7-9(12(3,4)6-15)5-10(14)8(2)11(7)13/h5H,1-4H3
InChIKeyFRBRCGZXPHWORE-UHFFFAOYSA-N
MW286.60 g/mol
LogP4.52
Rot. Bonds1

About 2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile

2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile (PubChem CID 84813865) has the molecular formula C12H13BrClN and a molecular weight of 286.60 g/mol. Its IUPAC name is 2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile
PubChem CID84813865
Molecular FormulaC12H13BrClN
Molecular Weight286.60 g/mol
Exact Mass284.99
IUPAC Name2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile
SMILESCc1c(Cl)cc(C(C)(C)C#N)c(C)c1Br
InChIInChI=1S/C12H13BrClN/c1-7-9(12(3,4)6-15)5-10(14)8(2)11(7)13/h5H,1-4H3
InChIKeyFRBRCGZXPHWORE-UHFFFAOYSA-N
XLogP4.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.60
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile (CID 84813865) is 2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile is Cc1c(Cl)cc(C(C)(C)C#N)c(C)c1Br.
What is the InChIKey of 2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile?
The InChIKey is FRBRCGZXPHWORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN/c1-7-9(12(3,4)6-15)5-10(14)8(2)11(7)13/h5H,1-4H3.
What are the key properties of 2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile?
2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile has a molecular weight of 286.60 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 84813865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).