2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile

C11H11BrClN — CID 130133590

IUPAC2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)c1c(Cl)cccc1Br
InChIInChI=1S/C11H11BrClN/c1-3-11(2,7-14)10-8(12)5-4-6-9(10)13/h4-6H,3H2,1-2H3
InChIKeyMVQGKGCWJDEVJA-UHFFFAOYSA-N
MW272.57 g/mol
LogP4.29
Rot. Bonds2

About 2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile

2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile (PubChem CID 130133590) has the molecular formula C11H11BrClN and a molecular weight of 272.57 g/mol. Its IUPAC name is 2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile
PubChem CID130133590
Molecular FormulaC11H11BrClN
Molecular Weight272.57 g/mol
Exact Mass270.98
IUPAC Name2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)c1c(Cl)cccc1Br
InChIInChI=1S/C11H11BrClN/c1-3-11(2,7-14)10-8(12)5-4-6-9(10)13/h4-6H,3H2,1-2H3
InChIKeyMVQGKGCWJDEVJA-UHFFFAOYSA-N
XLogP4.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.57
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile?
The IUPAC name of 2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile (CID 130133590) is 2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile?
The canonical SMILES for 2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile is CCC(C)(C#N)c1c(Cl)cccc1Br.
What is the InChIKey of 2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile?
The InChIKey is MVQGKGCWJDEVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN/c1-3-11(2,7-14)10-8(12)5-4-6-9(10)13/h4-6H,3H2,1-2H3.
What are the key properties of 2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile?
2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile has a molecular weight of 272.57 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-chlorophenyl)-2-methylbutanenitrile is sourced from PubChem (CID 130133590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).