2-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile

C8H8BrN3 — CID 57161926

IUPAC2-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile
SMILESCC(Br)(C#N)Cc1cnccn1
InChIInChI=1S/C8H8BrN3/c1-8(9,6-10)4-7-5-11-2-3-12-7/h2-3,5H,4H2,1H3
InChIKeyIDIQMWRKXUMBRP-UHFFFAOYSA-N
MW226.08 g/mol
LogP1.70
Rot. Bonds2

About 2-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile

2-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile (PubChem CID 57161926) has the molecular formula C8H8BrN3 and a molecular weight of 226.08 g/mol. Its IUPAC name is 2-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile.

Molecular Properties

Compound Name2-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile
PubChem CID57161926
Molecular FormulaC8H8BrN3
Molecular Weight226.08 g/mol
Exact Mass224.99
IUPAC Name2-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile
SMILESCC(Br)(C#N)Cc1cnccn1
InChIInChI=1S/C8H8BrN3/c1-8(9,6-10)4-7-5-11-2-3-12-7/h2-3,5H,4H2,1H3
InChIKeyIDIQMWRKXUMBRP-UHFFFAOYSA-N
XLogP1.70
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.08
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile?
The IUPAC name of 2-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile (CID 57161926) is 2-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile.
What is the SMILES notation for 2-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile?
The canonical SMILES for 2-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile is CC(Br)(C#N)Cc1cnccn1.
What is the InChIKey of 2-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile?
The InChIKey is IDIQMWRKXUMBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3/c1-8(9,6-10)4-7-5-11-2-3-12-7/h2-3,5H,4H2,1H3.
What are the key properties of 2-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile?
2-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile has a molecular weight of 226.08 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-3-pyrazin-2-ylpropanenitrile is sourced from PubChem (CID 57161926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).