(E)-2-amino-3-(benzylideneamino)but-2-enedinitrile

C11H8N4 — CID 709933

IUPAC(E)-2-amino-3-(benzylideneamino)but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)\N=C\c1ccccc1
InChIInChI=1S/C11H8N4/c12-6-10(14)11(7-13)15-8-9-4-2-1-3-5-9/h1-5,8H,14H2/b11-10+,15-8+
InChIKeyGYKRAPATCHYXOP-OQYPFEDXSA-N
MW196.21 g/mol
LogP1.32
Rot. Bonds2

About (E)-2-amino-3-(benzylideneamino)but-2-enedinitrile

(E)-2-amino-3-(benzylideneamino)but-2-enedinitrile (PubChem CID 709933) has the molecular formula C11H8N4 and a molecular weight of 196.21 g/mol. Its IUPAC name is (E)-2-amino-3-(benzylideneamino)but-2-enedinitrile.

Molecular Properties

Compound Name(E)-2-amino-3-(benzylideneamino)but-2-enedinitrile
PubChem CID709933
Molecular FormulaC11H8N4
Molecular Weight196.21 g/mol
Exact Mass196.07
IUPAC Name(E)-2-amino-3-(benzylideneamino)but-2-enedinitrile
SMILESN#C/C(N)=C(C#N)\N=C\c1ccccc1
InChIInChI=1S/C11H8N4/c12-6-10(14)11(7-13)15-8-9-4-2-1-3-5-9/h1-5,8H,14H2/b11-10+,15-8+
InChIKeyGYKRAPATCHYXOP-OQYPFEDXSA-N
XLogP1.32
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-amino-3-(benzylideneamino)but-2-enedinitrile?
The IUPAC name of (E)-2-amino-3-(benzylideneamino)but-2-enedinitrile (CID 709933) is (E)-2-amino-3-(benzylideneamino)but-2-enedinitrile.
What is the SMILES notation for (E)-2-amino-3-(benzylideneamino)but-2-enedinitrile?
The canonical SMILES for (E)-2-amino-3-(benzylideneamino)but-2-enedinitrile is N#C/C(N)=C(C#N)\N=C\c1ccccc1.
What is the InChIKey of (E)-2-amino-3-(benzylideneamino)but-2-enedinitrile?
The InChIKey is GYKRAPATCHYXOP-OQYPFEDXSA-N. The full InChI is InChI=1S/C11H8N4/c12-6-10(14)11(7-13)15-8-9-4-2-1-3-5-9/h1-5,8H,14H2/b11-10+,15-8+.
What are the key properties of (E)-2-amino-3-(benzylideneamino)but-2-enedinitrile?
(E)-2-amino-3-(benzylideneamino)but-2-enedinitrile has a molecular weight of 196.21 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(benzylideneamino)but-2-enedinitrile is sourced from PubChem (CID 709933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).