2-(2-bromo-6-chlorophenyl)-2-ethylbutanenitrile

C12H13BrClN — CID 23628340

IUPAC2-(2-bromo-6-chlorophenyl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1c(Cl)cccc1Br
InChIInChI=1S/C12H13BrClN/c1-3-12(4-2,8-15)11-9(13)6-5-7-10(11)14/h5-7H,3-4H2,1-2H3
InChIKeySLQXOFCDPXXRSA-UHFFFAOYSA-N
MW286.60 g/mol
LogP4.68
Rot. Bonds3

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

2-(2-bromo-6-chlorophenyl)-2-ethylbutanenitrile (PubChem CID 23628340) has the molecular formula C12H13BrClN and a molecular weight of 286.60 g/mol. Its IUPAC name is 2-(2-bromo-6-chlorophenyl)-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-(2-bromo-6-chlorophenyl)-2-ethylbutanenitrile
PubChem CID23628340
Molecular FormulaC12H13BrClN
Molecular Weight286.60 g/mol
Exact Mass284.99
IUPAC Name2-(2-bromo-6-chlorophenyl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1c(Cl)cccc1Br
InChIInChI=1S/C12H13BrClN/c1-3-12(4-2,8-15)11-9(13)6-5-7-10(11)14/h5-7H,3-4H2,1-2H3
InChIKeySLQXOFCDPXXRSA-UHFFFAOYSA-N
XLogP4.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.60
LogP ≤ 54.68
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-ethylbutanenitrile?
The IUPAC name of 2-(2-bromo-6-chlorophenyl)-2-ethylbutanenitrile (CID 23628340) is 2-(2-bromo-6-chlorophenyl)-2-ethylbutanenitrile.
What is the SMILES notation for 2-(2-bromo-6-chlorophenyl)-2-ethylbutanenitrile?
The canonical SMILES for 2-(2-bromo-6-chlorophenyl)-2-ethylbutanenitrile is CCC(C#N)(CC)c1c(Cl)cccc1Br.
What is the InChIKey of 2-(2-bromo-6-chlorophenyl)-2-ethylbutanenitrile?
The InChIKey is SLQXOFCDPXXRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN/c1-3-12(4-2,8-15)11-9(13)6-5-7-10(11)14/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-(2-bromo-6-chlorophenyl)-2-ethylbutanenitrile?
2-(2-bromo-6-chlorophenyl)-2-ethylbutanenitrile has a molecular weight of 286.60 g/mol, XLogP of 4.68, 3 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-ethylbutanenitrile is sourced from PubChem (CID 23628340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).