3-methyl-2-propan-2-ylbut-2-enenitrile

C8H13N — CID 13172858

IUPAC3-methyl-2-propan-2-ylbut-2-enenitrile
SMILESCC(C)=C(C#N)C(C)C
InChIInChI=1S/C8H13N/c1-6(2)8(5-9)7(3)4/h6H,1-4H3
InChIKeyJKIRNGPILIMDBG-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.50
Rot. Bonds1

About 3-methyl-2-propan-2-ylbut-2-enenitrile

3-methyl-2-propan-2-ylbut-2-enenitrile (PubChem CID 13172858) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 3-methyl-2-propan-2-ylbut-2-enenitrile.

Molecular Properties

Compound Name3-methyl-2-propan-2-ylbut-2-enenitrile
PubChem CID13172858
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name3-methyl-2-propan-2-ylbut-2-enenitrile
SMILESCC(C)=C(C#N)C(C)C
InChIInChI=1S/C8H13N/c1-6(2)8(5-9)7(3)4/h6H,1-4H3
InChIKeyJKIRNGPILIMDBG-UHFFFAOYSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.50
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 3-methyl-2-propan-2-ylbut-2-enenitrile?
The IUPAC name of 3-methyl-2-propan-2-ylbut-2-enenitrile (CID 13172858) is 3-methyl-2-propan-2-ylbut-2-enenitrile.
What is the SMILES notation for 3-methyl-2-propan-2-ylbut-2-enenitrile?
The canonical SMILES for 3-methyl-2-propan-2-ylbut-2-enenitrile is CC(C)=C(C#N)C(C)C.
What is the InChIKey of 3-methyl-2-propan-2-ylbut-2-enenitrile?
The InChIKey is JKIRNGPILIMDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-6(2)8(5-9)7(3)4/h6H,1-4H3.
What are the key properties of 3-methyl-2-propan-2-ylbut-2-enenitrile?
3-methyl-2-propan-2-ylbut-2-enenitrile has a molecular weight of 123.20 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propan-2-ylbut-2-enenitrile is sourced from PubChem (CID 13172858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).