2-methylbut-3-enenitrile

C10H14N2 — CID 54424063

IUPAC2-methylbut-3-enenitrile
SMILESC=CC(C)C#N.C=CC(C)C#N
InChIInChI=1S/2C5H7N/c2*1-3-5(2)4-6/h2*3,5H,1H2,2H3
InChIKeyWCVFMHABXZIYPN-UHFFFAOYSA-N
MW162.24 g/mol
LogP2.66
Rot. Bonds2

About 2-methylbut-3-enenitrile

2-methylbut-3-enenitrile (PubChem CID 54424063) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 2-methylbut-3-enenitrile.

Molecular Properties

Compound Name2-methylbut-3-enenitrile
PubChem CID54424063
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name2-methylbut-3-enenitrile
SMILESC=CC(C)C#N.C=CC(C)C#N
InChIInChI=1S/2C5H7N/c2*1-3-5(2)4-6/h2*3,5H,1H2,2H3
InChIKeyWCVFMHABXZIYPN-UHFFFAOYSA-N
XLogP2.66
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-enenitrile?
The IUPAC name of 2-methylbut-3-enenitrile (CID 54424063) is 2-methylbut-3-enenitrile.
What is the SMILES notation for 2-methylbut-3-enenitrile?
The canonical SMILES for 2-methylbut-3-enenitrile is C=CC(C)C#N.C=CC(C)C#N.
What is the InChIKey of 2-methylbut-3-enenitrile?
The InChIKey is WCVFMHABXZIYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H7N/c2*1-3-5(2)4-6/h2*3,5H,1H2,2H3.
What are the key properties of 2-methylbut-3-enenitrile?
2-methylbut-3-enenitrile has a molecular weight of 162.24 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-enenitrile is sourced from PubChem (CID 54424063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).