2-methylprop-2-enenitrile

C4H4N+ — CID 86246555

IUPAC2-methylprop-2-enenitrile
SMILESC=C([CH2+])C#N
InChIInChI=1S/C4H4N/c1-4(2)3-5/h1-2H2/q+1
InChIKeyBRIARIYGRDMOQM-UHFFFAOYSA-N
MW66.08 g/mol
LogP0.90
Rot. Bonds

About 2-methylprop-2-enenitrile

2-methylprop-2-enenitrile (PubChem CID 86246555) has the molecular formula C4H4N+ and a molecular weight of 66.08 g/mol. Its IUPAC name is 2-methylprop-2-enenitrile.

Molecular Properties

Compound Name2-methylprop-2-enenitrile
PubChem CID86246555
Molecular FormulaC4H4N+
Molecular Weight66.08 g/mol
Exact Mass66.03
IUPAC Name2-methylprop-2-enenitrile
SMILESC=C([CH2+])C#N
InChIInChI=1S/C4H4N/c1-4(2)3-5/h1-2H2/q+1
InChIKeyBRIARIYGRDMOQM-UHFFFAOYSA-N
XLogP0.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50066.08
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-methylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enenitrile?
The IUPAC name of 2-methylprop-2-enenitrile (CID 86246555) is 2-methylprop-2-enenitrile.
What is the SMILES notation for 2-methylprop-2-enenitrile?
The canonical SMILES for 2-methylprop-2-enenitrile is C=C([CH2+])C#N.
What is the InChIKey of 2-methylprop-2-enenitrile?
The InChIKey is BRIARIYGRDMOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N/c1-4(2)3-5/h1-2H2/q+1.
What are the key properties of 2-methylprop-2-enenitrile?
2-methylprop-2-enenitrile has a molecular weight of 66.08 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enenitrile is sourced from PubChem (CID 86246555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).