2-(bromomethyl)butanenitrile

C5H8BrN — CID 58488452

IUPAC2-(bromomethyl)butanenitrile
SMILESCCC(C#N)CBr
InChIInChI=1S/C5H8BrN/c1-2-5(3-6)4-7/h5H,2-3H2,1H3
InChIKeyMYGHSIUWISNFEI-UHFFFAOYSA-N
MW162.03 g/mol
LogP1.93
Rot. Bonds2

About 2-(bromomethyl)butanenitrile

2-(bromomethyl)butanenitrile (PubChem CID 58488452) has the molecular formula C5H8BrN and a molecular weight of 162.03 g/mol. Its IUPAC name is 2-(bromomethyl)butanenitrile.

Molecular Properties

Compound Name2-(bromomethyl)butanenitrile
PubChem CID58488452
Molecular FormulaC5H8BrN
Molecular Weight162.03 g/mol
Exact Mass160.98
IUPAC Name2-(bromomethyl)butanenitrile
SMILESCCC(C#N)CBr
InChIInChI=1S/C5H8BrN/c1-2-5(3-6)4-7/h5H,2-3H2,1H3
InChIKeyMYGHSIUWISNFEI-UHFFFAOYSA-N
XLogP1.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.03
LogP ≤ 51.93
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 2-(bromomethyl)butanenitrile?
The IUPAC name of 2-(bromomethyl)butanenitrile (CID 58488452) is 2-(bromomethyl)butanenitrile.
What is the SMILES notation for 2-(bromomethyl)butanenitrile?
The canonical SMILES for 2-(bromomethyl)butanenitrile is CCC(C#N)CBr.
What is the InChIKey of 2-(bromomethyl)butanenitrile?
The InChIKey is MYGHSIUWISNFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN/c1-2-5(3-6)4-7/h5H,2-3H2,1H3.
What are the key properties of 2-(bromomethyl)butanenitrile?
2-(bromomethyl)butanenitrile has a molecular weight of 162.03 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)butanenitrile is sourced from PubChem (CID 58488452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).