2-tert-Butylbut-2-enenitrile

C₈H₁₃N — CID 71322957

About 2-tert-Butylbut-2-enenitrile

2-tert-Butylbut-2-enenitrile (PubChem CID 71322957) has the molecular formula C₈H₁₃N and a molecular weight of 123.20 g/mol. Its IUPAC name is 2-tert-butylbut-2-enenitrile.

Molecular Properties

• Compound Name: 2-tert-Butylbut-2-enenitrile
• PubChem CID: 71322957
• Molecular Formula: C₈H₁₃N
• Molecular Weight: 123.20 g/mol
• Exact Mass: 123.10
• IUPAC Name: 2-tert-butylbut-2-enenitrile
• SMILES: CC=C(C#N)C(C)(C)C
• InChI: InChI=1S/C8H13N/c1-5-7(6-9)8(2,3)4/h5H,1-4H3
• InChIKey: ABCPPDQWESZYCY-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 9
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	123.20
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-Butylbut-2-enenitrile?

The IUPAC name of 2-tert-Butylbut-2-enenitrile (CID 71322957) is 2-tert-butylbut-2-enenitrile.

What is the SMILES notation for 2-tert-Butylbut-2-enenitrile?

The canonical SMILES for 2-tert-Butylbut-2-enenitrile is CC=C(C#N)C(C)(C)C.

What is the InChIKey of 2-tert-Butylbut-2-enenitrile?

The InChIKey is ABCPPDQWESZYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-5-7(6-9)8(2,3)4/h5H,1-4H3.

What are the key properties of 2-tert-Butylbut-2-enenitrile?

2-tert-Butylbut-2-enenitrile has a molecular weight of 123.20 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-Butylbut-2-enenitrile is sourced from PubChem (CID 71322957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71322957 — identifiers, structure, computed properties (public domain)

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