2-(3,5-dibromophenyl)-2-methylbutanenitrile

C11H11Br2N — CID 130133609

IUPAC2-(3,5-dibromophenyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)c1cc(Br)cc(Br)c1
InChIInChI=1S/C11H11Br2N/c1-3-11(2,7-14)8-4-9(12)6-10(13)5-8/h4-6H,3H2,1-2H3
InChIKeyIHZOUKNKRXVXMI-UHFFFAOYSA-N
MW317.02 g/mol
LogP4.40
Rot. Bonds2

About 2-(3,5-dibromophenyl)-2-methylbutanenitrile

2-(3,5-dibromophenyl)-2-methylbutanenitrile (PubChem CID 130133609) has the molecular formula C11H11Br2N and a molecular weight of 317.02 g/mol. Its IUPAC name is 2-(3,5-dibromophenyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(3,5-dibromophenyl)-2-methylbutanenitrile
PubChem CID130133609
Molecular FormulaC11H11Br2N
Molecular Weight317.02 g/mol
Exact Mass314.93
IUPAC Name2-(3,5-dibromophenyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)c1cc(Br)cc(Br)c1
InChIInChI=1S/C11H11Br2N/c1-3-11(2,7-14)8-4-9(12)6-10(13)5-8/h4-6H,3H2,1-2H3
InChIKeyIHZOUKNKRXVXMI-UHFFFAOYSA-N
XLogP4.40
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.02
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dibromophenyl)-2-methylbutanenitrile?
The IUPAC name of 2-(3,5-dibromophenyl)-2-methylbutanenitrile (CID 130133609) is 2-(3,5-dibromophenyl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(3,5-dibromophenyl)-2-methylbutanenitrile?
The canonical SMILES for 2-(3,5-dibromophenyl)-2-methylbutanenitrile is CCC(C)(C#N)c1cc(Br)cc(Br)c1.
What is the InChIKey of 2-(3,5-dibromophenyl)-2-methylbutanenitrile?
The InChIKey is IHZOUKNKRXVXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N/c1-3-11(2,7-14)8-4-9(12)6-10(13)5-8/h4-6H,3H2,1-2H3.
What are the key properties of 2-(3,5-dibromophenyl)-2-methylbutanenitrile?
2-(3,5-dibromophenyl)-2-methylbutanenitrile has a molecular weight of 317.02 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromophenyl)-2-methylbutanenitrile is sourced from PubChem (CID 130133609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).