(2S)-2-(4-bromophenyl)-2-methylbutanenitrile

C11H12BrN — CID 129390929

IUPAC(2S)-2-(4-bromophenyl)-2-methylbutanenitrile
SMILESCC[C@](C)(C#N)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrN/c1-3-11(2,8-13)9-4-6-10(12)7-5-9/h4-7H,3H2,1-2H3/t11-/m1/s1
InChIKeyUGNUFTQQCKPGTK-LLVKDONJSA-N
MW238.13 g/mol
LogP3.64
Rot. Bonds2

About (2S)-2-(4-bromophenyl)-2-methylbutanenitrile

(2S)-2-(4-bromophenyl)-2-methylbutanenitrile (PubChem CID 129390929) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-2-methylbutanenitrile
PubChem CID129390929
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name(2S)-2-(4-bromophenyl)-2-methylbutanenitrile
SMILESCC[C@](C)(C#N)c1ccc(Br)cc1
InChIInChI=1S/C11H12BrN/c1-3-11(2,8-13)9-4-6-10(12)7-5-9/h4-7H,3H2,1-2H3/t11-/m1/s1
InChIKeyUGNUFTQQCKPGTK-LLVKDONJSA-N
XLogP3.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S)-2-(4-bromophenyl)-2-methylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-2-methylbutanenitrile?
The IUPAC name of (2S)-2-(4-bromophenyl)-2-methylbutanenitrile (CID 129390929) is (2S)-2-(4-bromophenyl)-2-methylbutanenitrile.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-2-methylbutanenitrile?
The canonical SMILES for (2S)-2-(4-bromophenyl)-2-methylbutanenitrile is CC[C@](C)(C#N)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-2-methylbutanenitrile?
The InChIKey is UGNUFTQQCKPGTK-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12BrN/c1-3-11(2,8-13)9-4-6-10(12)7-5-9/h4-7H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-2-methylbutanenitrile?
(2S)-2-(4-bromophenyl)-2-methylbutanenitrile has a molecular weight of 238.13 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-2-methylbutanenitrile is sourced from PubChem (CID 129390929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).