2-(ethyliminomethyl)-3-methylbut-2-enenitrile

C8H12N2 — CID 123604942

IUPAC2-(ethyliminomethyl)-3-methylbut-2-enenitrile
SMILESCC/N=C/C(C#N)=C(C)C
InChIInChI=1S/C8H12N2/c1-4-10-6-8(5-9)7(2)3/h6H,4H2,1-3H3/b10-6+
InChIKeyXGMXLZCGFYBUII-UXBLZVDNSA-N
MW136.20 g/mol
LogP1.94
Rot. Bonds2

About 2-(ethyliminomethyl)-3-methylbut-2-enenitrile

2-(ethyliminomethyl)-3-methylbut-2-enenitrile (PubChem CID 123604942) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 2-(ethyliminomethyl)-3-methylbut-2-enenitrile.

Molecular Properties

Compound Name2-(ethyliminomethyl)-3-methylbut-2-enenitrile
PubChem CID123604942
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name2-(ethyliminomethyl)-3-methylbut-2-enenitrile
SMILESCC/N=C/C(C#N)=C(C)C
InChIInChI=1S/C8H12N2/c1-4-10-6-8(5-9)7(2)3/h6H,4H2,1-3H3/b10-6+
InChIKeyXGMXLZCGFYBUII-UXBLZVDNSA-N
XLogP1.94
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethyliminomethyl)-3-methylbut-2-enenitrile?
The IUPAC name of 2-(ethyliminomethyl)-3-methylbut-2-enenitrile (CID 123604942) is 2-(ethyliminomethyl)-3-methylbut-2-enenitrile.
What is the SMILES notation for 2-(ethyliminomethyl)-3-methylbut-2-enenitrile?
The canonical SMILES for 2-(ethyliminomethyl)-3-methylbut-2-enenitrile is CC/N=C/C(C#N)=C(C)C.
What is the InChIKey of 2-(ethyliminomethyl)-3-methylbut-2-enenitrile?
The InChIKey is XGMXLZCGFYBUII-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H12N2/c1-4-10-6-8(5-9)7(2)3/h6H,4H2,1-3H3/b10-6+.
What are the key properties of 2-(ethyliminomethyl)-3-methylbut-2-enenitrile?
2-(ethyliminomethyl)-3-methylbut-2-enenitrile has a molecular weight of 136.20 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethyliminomethyl)-3-methylbut-2-enenitrile is sourced from PubChem (CID 123604942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).