4-bromo-2,2-dimethylbutanenitrile

C6H10BrN — CID 79006733

IUPAC4-bromo-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCBr
InChIInChI=1S/C6H10BrN/c1-6(2,5-8)3-4-7/h3-4H2,1-2H3
InChIKeyXEYDLTVVSSVNKU-UHFFFAOYSA-N
MW176.06 g/mol
LogP2.32
Rot. Bonds2

About 4-bromo-2,2-dimethylbutanenitrile

4-bromo-2,2-dimethylbutanenitrile (PubChem CID 79006733) has the molecular formula C6H10BrN and a molecular weight of 176.06 g/mol. Its IUPAC name is 4-bromo-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-bromo-2,2-dimethylbutanenitrile
PubChem CID79006733
Molecular FormulaC6H10BrN
Molecular Weight176.06 g/mol
Exact Mass175.00
IUPAC Name4-bromo-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCBr
InChIInChI=1S/C6H10BrN/c1-6(2,5-8)3-4-7/h3-4H2,1-2H3
InChIKeyXEYDLTVVSSVNKU-UHFFFAOYSA-N
XLogP2.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.06
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,2-dimethylbutanenitrile?
The IUPAC name of 4-bromo-2,2-dimethylbutanenitrile (CID 79006733) is 4-bromo-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-bromo-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-bromo-2,2-dimethylbutanenitrile is CC(C)(C#N)CCBr.
What is the InChIKey of 4-bromo-2,2-dimethylbutanenitrile?
The InChIKey is XEYDLTVVSSVNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN/c1-6(2,5-8)3-4-7/h3-4H2,1-2H3.
What are the key properties of 4-bromo-2,2-dimethylbutanenitrile?
4-bromo-2,2-dimethylbutanenitrile has a molecular weight of 176.06 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2-dimethylbutanenitrile is sourced from PubChem (CID 79006733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).