3-bromo-2-methylpropanenitrile

C4H6BrN — CID 19372256

IUPAC3-bromo-2-methylpropanenitrile
SMILESCC(C#N)CBr
InChIInChI=1S/C4H6BrN/c1-4(2-5)3-6/h4H,2H2,1H3
InChIKeyARVAJFOYUNZGNL-UHFFFAOYSA-N
MW148.00 g/mol
LogP1.54
Rot. Bonds1

About 3-bromo-2-methylpropanenitrile

3-bromo-2-methylpropanenitrile (PubChem CID 19372256) has the molecular formula C4H6BrN and a molecular weight of 148.00 g/mol. Its IUPAC name is 3-bromo-2-methylpropanenitrile.

Molecular Properties

Compound Name3-bromo-2-methylpropanenitrile
PubChem CID19372256
Molecular FormulaC4H6BrN
Molecular Weight148.00 g/mol
Exact Mass146.97
IUPAC Name3-bromo-2-methylpropanenitrile
SMILESCC(C#N)CBr
InChIInChI=1S/C4H6BrN/c1-4(2-5)3-6/h4H,2H2,1H3
InChIKeyARVAJFOYUNZGNL-UHFFFAOYSA-N
XLogP1.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.00
LogP ≤ 51.54
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 3-bromo-2-methylpropanenitrile?
The IUPAC name of 3-bromo-2-methylpropanenitrile (CID 19372256) is 3-bromo-2-methylpropanenitrile.
What is the SMILES notation for 3-bromo-2-methylpropanenitrile?
The canonical SMILES for 3-bromo-2-methylpropanenitrile is CC(C#N)CBr.
What is the InChIKey of 3-bromo-2-methylpropanenitrile?
The InChIKey is ARVAJFOYUNZGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrN/c1-4(2-5)3-6/h4H,2H2,1H3.
What are the key properties of 3-bromo-2-methylpropanenitrile?
3-bromo-2-methylpropanenitrile has a molecular weight of 148.00 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylpropanenitrile is sourced from PubChem (CID 19372256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).