2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile

C13H16BrN — CID 118431422

IUPAC2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H16BrN/c1-4-13(5-2,9-15)11-6-7-12(14)10(3)8-11/h6-8H,4-5H2,1-3H3
InChIKeyZBCWYFVRGHNRAU-UHFFFAOYSA-N
MW266.18 g/mol
LogP4.34
Rot. Bonds3

About 2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile

2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile (PubChem CID 118431422) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile
PubChem CID118431422
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H16BrN/c1-4-13(5-2,9-15)11-6-7-12(14)10(3)8-11/h6-8H,4-5H2,1-3H3
InChIKeyZBCWYFVRGHNRAU-UHFFFAOYSA-N
XLogP4.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile (CID 118431422) is 2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile is CCC(C#N)(CC)c1ccc(Br)c(C)c1.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile?
The InChIKey is ZBCWYFVRGHNRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c1-4-13(5-2,9-15)11-6-7-12(14)10(3)8-11/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile?
2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile has a molecular weight of 266.18 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile is sourced from PubChem (CID 118431422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).