2,3-dimethylbut-2-enenitrile

C6H9N — CID 15561851

IUPAC2,3-dimethylbut-2-enenitrile
SMILESCC(C)=C(C)C#N
InChIInChI=1S/C6H9N/c1-5(2)6(3)4-7/h1-3H3
InChIKeyBJWNKFVWHPJKQZ-UHFFFAOYSA-N
MW95.14 g/mol
LogP1.87
Rot. Bonds

About 2,3-dimethylbut-2-enenitrile

2,3-dimethylbut-2-enenitrile (PubChem CID 15561851) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is 2,3-dimethylbut-2-enenitrile.

Molecular Properties

Compound Name2,3-dimethylbut-2-enenitrile
PubChem CID15561851
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Name2,3-dimethylbut-2-enenitrile
SMILESCC(C)=C(C)C#N
InChIInChI=1S/C6H9N/c1-5(2)6(3)4-7/h1-3H3
InChIKeyBJWNKFVWHPJKQZ-UHFFFAOYSA-N
XLogP1.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-2-enenitrile?
The IUPAC name of 2,3-dimethylbut-2-enenitrile (CID 15561851) is 2,3-dimethylbut-2-enenitrile.
What is the SMILES notation for 2,3-dimethylbut-2-enenitrile?
The canonical SMILES for 2,3-dimethylbut-2-enenitrile is CC(C)=C(C)C#N.
What is the InChIKey of 2,3-dimethylbut-2-enenitrile?
The InChIKey is BJWNKFVWHPJKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N/c1-5(2)6(3)4-7/h1-3H3.
What are the key properties of 2,3-dimethylbut-2-enenitrile?
2,3-dimethylbut-2-enenitrile has a molecular weight of 95.14 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-2-enenitrile is sourced from PubChem (CID 15561851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).