(E)-2-ethanimidoylbut-2-enenitrile

C6H8N2 — CID 118615628

IUPAC(E)-2-ethanimidoylbut-2-enenitrile
SMILES[H]/N=C(C)/C(C#N)=C\C
InChIInChI=1S/C6H8N2/c1-3-6(4-7)5(2)8/h3,8H,1-2H3/b6-3-,8-5+
InChIKeyYBDHAXVCQVECBN-LILZIHMPSA-N
MW108.14 g/mol
LogP1.50
Rot. Bonds1

About (E)-2-ethanimidoylbut-2-enenitrile

(E)-2-ethanimidoylbut-2-enenitrile (PubChem CID 118615628) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is (E)-2-ethanimidoylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-ethanimidoylbut-2-enenitrile
PubChem CID118615628
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name(E)-2-ethanimidoylbut-2-enenitrile
SMILES[H]/N=C(C)/C(C#N)=C\C
InChIInChI=1S/C6H8N2/c1-3-6(4-7)5(2)8/h3,8H,1-2H3/b6-3-,8-5+
InChIKeyYBDHAXVCQVECBN-LILZIHMPSA-N
XLogP1.50
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.50
H-Bond Donors ≤ 51
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 (E)-2-ethanimidoylbut-2-enenitrile?
The IUPAC name of (E)-2-ethanimidoylbut-2-enenitrile (CID 118615628) is (E)-2-ethanimidoylbut-2-enenitrile.
What is the SMILES notation for (E)-2-ethanimidoylbut-2-enenitrile?
The canonical SMILES for (E)-2-ethanimidoylbut-2-enenitrile is [H]/N=C(C)/C(C#N)=C\C.
What is the InChIKey of (E)-2-ethanimidoylbut-2-enenitrile?
The InChIKey is YBDHAXVCQVECBN-LILZIHMPSA-N. The full InChI is InChI=1S/C6H8N2/c1-3-6(4-7)5(2)8/h3,8H,1-2H3/b6-3-,8-5+.
What are the key properties of (E)-2-ethanimidoylbut-2-enenitrile?
(E)-2-ethanimidoylbut-2-enenitrile has a molecular weight of 108.14 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethanimidoylbut-2-enenitrile is sourced from PubChem (CID 118615628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).