(Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile

C9H14N2O — CID 88919297

IUPAC(Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile
SMILESC/C=C(C#N)\C=C/COCCN
InChIInChI=1S/C9H14N2O/c1-2-9(8-11)4-3-6-12-7-5-10/h2-4H,5-7,10H2,1H3/b4-3-,9-2+
InChIKeyWXURQLAXJHQRLV-FJWPBBPESA-N
MW166.22 g/mol
LogP0.99
Rot. Bonds5

About (Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile

(Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile (PubChem CID 88919297) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile.

Molecular Properties

Compound Name(Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile
PubChem CID88919297
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile
SMILESC/C=C(C#N)\C=C/COCCN
InChIInChI=1S/C9H14N2O/c1-2-9(8-11)4-3-6-12-7-5-10/h2-4H,5-7,10H2,1H3/b4-3-,9-2+
InChIKeyWXURQLAXJHQRLV-FJWPBBPESA-N
XLogP0.99
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile?
The IUPAC name of (Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile (CID 88919297) is (Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile.
What is the SMILES notation for (Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile?
The canonical SMILES for (Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile is C/C=C(C#N)\C=C/COCCN.
What is the InChIKey of (Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile?
The InChIKey is WXURQLAXJHQRLV-FJWPBBPESA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-9(8-11)4-3-6-12-7-5-10/h2-4H,5-7,10H2,1H3/b4-3-,9-2+.
What are the key properties of (Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile?
(Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile has a molecular weight of 166.22 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile is sourced from PubChem (CID 88919297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).