4-bromo-3-(bromomethyl)-3-methylbutanenitrile

C6H9Br2N — CID 13088378

IUPAC4-bromo-3-(bromomethyl)-3-methylbutanenitrile
SMILESCC(CBr)(CBr)CC#N
InChIInChI=1S/C6H9Br2N/c1-6(4-7,5-8)2-3-9/h2,4-5H2,1H3
InChIKeyWAYVYYJGHHYQOI-UHFFFAOYSA-N
MW254.95 g/mol
LogP2.70
Rot. Bonds3

About 4-bromo-3-(bromomethyl)-3-methylbutanenitrile

4-bromo-3-(bromomethyl)-3-methylbutanenitrile (PubChem CID 13088378) has the molecular formula C6H9Br2N and a molecular weight of 254.95 g/mol. Its IUPAC name is 4-bromo-3-(bromomethyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name4-bromo-3-(bromomethyl)-3-methylbutanenitrile
PubChem CID13088378
Molecular FormulaC6H9Br2N
Molecular Weight254.95 g/mol
Exact Mass252.91
IUPAC Name4-bromo-3-(bromomethyl)-3-methylbutanenitrile
SMILESCC(CBr)(CBr)CC#N
InChIInChI=1S/C6H9Br2N/c1-6(4-7,5-8)2-3-9/h2,4-5H2,1H3
InChIKeyWAYVYYJGHHYQOI-UHFFFAOYSA-N
XLogP2.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.95
LogP ≤ 52.70
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-3-(bromomethyl)-3-methylbutanenitrile?
The IUPAC name of 4-bromo-3-(bromomethyl)-3-methylbutanenitrile (CID 13088378) is 4-bromo-3-(bromomethyl)-3-methylbutanenitrile.
What is the SMILES notation for 4-bromo-3-(bromomethyl)-3-methylbutanenitrile?
The canonical SMILES for 4-bromo-3-(bromomethyl)-3-methylbutanenitrile is CC(CBr)(CBr)CC#N.
What is the InChIKey of 4-bromo-3-(bromomethyl)-3-methylbutanenitrile?
The InChIKey is WAYVYYJGHHYQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Br2N/c1-6(4-7,5-8)2-3-9/h2,4-5H2,1H3.
What are the key properties of 4-bromo-3-(bromomethyl)-3-methylbutanenitrile?
4-bromo-3-(bromomethyl)-3-methylbutanenitrile has a molecular weight of 254.95 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(bromomethyl)-3-methylbutanenitrile is sourced from PubChem (CID 13088378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).