(E)-3-amino-2-ethylhex-2-enenitrile

C8H14N2 — CID 12527649

IUPAC(E)-3-amino-2-ethylhex-2-enenitrile
SMILESCCC/C(N)=C(\C#N)CC
InChIInChI=1S/C8H14N2/c1-3-5-8(10)7(4-2)6-9/h3-5,10H2,1-2H3/b8-7+
InChIKeyFBXPVSCVKJKLQR-BQYQJAHWSA-N
MW138.21 g/mol
LogP1.93
Rot. Bonds3

About (E)-3-amino-2-ethylhex-2-enenitrile

(E)-3-amino-2-ethylhex-2-enenitrile (PubChem CID 12527649) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is (E)-3-amino-2-ethylhex-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-ethylhex-2-enenitrile
PubChem CID12527649
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name(E)-3-amino-2-ethylhex-2-enenitrile
SMILESCCC/C(N)=C(\C#N)CC
InChIInChI=1S/C8H14N2/c1-3-5-8(10)7(4-2)6-9/h3-5,10H2,1-2H3/b8-7+
InChIKeyFBXPVSCVKJKLQR-BQYQJAHWSA-N
XLogP1.93
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-3-amino-2-ethylhex-2-enenitrile?
The IUPAC name of (E)-3-amino-2-ethylhex-2-enenitrile (CID 12527649) is (E)-3-amino-2-ethylhex-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-ethylhex-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-ethylhex-2-enenitrile is CCC/C(N)=C(\C#N)CC.
What is the InChIKey of (E)-3-amino-2-ethylhex-2-enenitrile?
The InChIKey is FBXPVSCVKJKLQR-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H14N2/c1-3-5-8(10)7(4-2)6-9/h3-5,10H2,1-2H3/b8-7+.
What are the key properties of (E)-3-amino-2-ethylhex-2-enenitrile?
(E)-3-amino-2-ethylhex-2-enenitrile has a molecular weight of 138.21 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-ethylhex-2-enenitrile is sourced from PubChem (CID 12527649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).