(E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile

C10H16N2 — CID 135247878

IUPAC(E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile
SMILES[H]/N=C(\C)C(C#N)(CC)/C(C)=C/C
InChIInChI=1S/C10H16N2/c1-5-8(3)10(6-2,7-11)9(4)12/h5,12H,6H2,1-4H3/b8-5+,12-9+
InChIKeyNDACVCMJWDRJJF-LRELXJSQSA-N
MW164.25 g/mol
LogP2.91
Rot. Bonds3

About (E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile

(E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile (PubChem CID 135247878) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is (E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile.

Molecular Properties

Compound Name(E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile
PubChem CID135247878
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name(E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile
SMILES[H]/N=C(\C)C(C#N)(CC)/C(C)=C/C
InChIInChI=1S/C10H16N2/c1-5-8(3)10(6-2,7-11)9(4)12/h5,12H,6H2,1-4H3/b8-5+,12-9+
InChIKeyNDACVCMJWDRJJF-LRELXJSQSA-N
XLogP2.91
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile?
The IUPAC name of (E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile (CID 135247878) is (E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile.
What is the SMILES notation for (E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile?
The canonical SMILES for (E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile is [H]/N=C(\C)C(C#N)(CC)/C(C)=C/C.
What is the InChIKey of (E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile?
The InChIKey is NDACVCMJWDRJJF-LRELXJSQSA-N. The full InChI is InChI=1S/C10H16N2/c1-5-8(3)10(6-2,7-11)9(4)12/h5,12H,6H2,1-4H3/b8-5+,12-9+.
What are the key properties of (E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile?
(E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile has a molecular weight of 164.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethanimidoyl-2-ethyl-3-methylpent-3-enenitrile is sourced from PubChem (CID 135247878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).