2-ethyl-2-methylpent-4-ynenitrile

C8H11N — CID 130513645

IUPAC2-ethyl-2-methylpent-4-ynenitrile
SMILESC#CCC(C)(C#N)CC
InChIInChI=1S/C8H11N/c1-4-6-8(3,5-2)7-9/h1H,5-6H2,2-3H3
InChIKeyBJVJCWIMOQTDDW-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.95
Rot. Bonds2

About 2-ethyl-2-methylpent-4-ynenitrile

2-ethyl-2-methylpent-4-ynenitrile (PubChem CID 130513645) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 2-ethyl-2-methylpent-4-ynenitrile.

Molecular Properties

Compound Name2-ethyl-2-methylpent-4-ynenitrile
PubChem CID130513645
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name2-ethyl-2-methylpent-4-ynenitrile
SMILESC#CCC(C)(C#N)CC
InChIInChI=1S/C8H11N/c1-4-6-8(3,5-2)7-9/h1H,5-6H2,2-3H3
InChIKeyBJVJCWIMOQTDDW-UHFFFAOYSA-N
XLogP1.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methylpent-4-ynenitrile?
The IUPAC name of 2-ethyl-2-methylpent-4-ynenitrile (CID 130513645) is 2-ethyl-2-methylpent-4-ynenitrile.
What is the SMILES notation for 2-ethyl-2-methylpent-4-ynenitrile?
The canonical SMILES for 2-ethyl-2-methylpent-4-ynenitrile is C#CCC(C)(C#N)CC.
What is the InChIKey of 2-ethyl-2-methylpent-4-ynenitrile?
The InChIKey is BJVJCWIMOQTDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-4-6-8(3,5-2)7-9/h1H,5-6H2,2-3H3.
What are the key properties of 2-ethyl-2-methylpent-4-ynenitrile?
2-ethyl-2-methylpent-4-ynenitrile has a molecular weight of 121.18 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methylpent-4-ynenitrile is sourced from PubChem (CID 130513645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).