(E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile

C8H9N3 — CID 55290832

IUPAC(E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile
SMILESCC(=C\C#N)/C(C#N)=C(/C)N
InChIInChI=1S/C8H9N3/c1-6(3-4-9)8(5-10)7(2)11/h3H,11H2,1-2H3/b6-3+,8-7-
InChIKeyDVEUOXWEJSPLHR-DGEKEWMVSA-N
MW147.18 g/mol
LogP1.21
Rot. Bonds1

About (E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile

(E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile (PubChem CID 55290832) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is (E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile.

Molecular Properties

Compound Name(E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile
PubChem CID55290832
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name(E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile
SMILESCC(=C\C#N)/C(C#N)=C(/C)N
InChIInChI=1S/C8H9N3/c1-6(3-4-9)8(5-10)7(2)11/h3H,11H2,1-2H3/b6-3+,8-7-
InChIKeyDVEUOXWEJSPLHR-DGEKEWMVSA-N
XLogP1.21
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile?
The IUPAC name of (E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile (CID 55290832) is (E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile.
What is the SMILES notation for (E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile?
The canonical SMILES for (E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile is CC(=C\C#N)/C(C#N)=C(/C)N.
What is the InChIKey of (E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile?
The InChIKey is DVEUOXWEJSPLHR-DGEKEWMVSA-N. The full InChI is InChI=1S/C8H9N3/c1-6(3-4-9)8(5-10)7(2)11/h3H,11H2,1-2H3/b6-3+,8-7-.
What are the key properties of (E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile?
(E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile has a molecular weight of 147.18 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-(1-aminoethylidene)-3-methylpent-2-enedinitrile is sourced from PubChem (CID 55290832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).