(E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile

C18H15N5 — CID 139063365

IUPAC(E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile
SMILESCCN(CC)/C(C#N)=C/C(C#N)=c1ccc(=C(C#N)C#N)cc1
InChIInChI=1S/C18H15N5/c1-3-23(4-2)18(13-22)9-16(10-19)14-5-7-15(8-6-14)17(11-20)12-21/h5-9H,3-4H2,1-2H3/b18-9+
InChIKeyJNCUHLWUFGJFPM-GIJQJNRQSA-N
MW301.35 g/mol
LogP1.31
Rot. Bonds4

About (E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile

(E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile (PubChem CID 139063365) has the molecular formula C18H15N5 and a molecular weight of 301.35 g/mol. Its IUPAC name is (E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile.

Molecular Properties

Compound Name(E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile
PubChem CID139063365
Molecular FormulaC18H15N5
Molecular Weight301.35 g/mol
Exact Mass301.13
IUPAC Name(E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile
SMILESCCN(CC)/C(C#N)=C/C(C#N)=c1ccc(=C(C#N)C#N)cc1
InChIInChI=1S/C18H15N5/c1-3-23(4-2)18(13-22)9-16(10-19)14-5-7-15(8-6-14)17(11-20)12-21/h5-9H,3-4H2,1-2H3/b18-9+
InChIKeyJNCUHLWUFGJFPM-GIJQJNRQSA-N
XLogP1.31
TPSA98.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile?
The IUPAC name of (E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile (CID 139063365) is (E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile.
What is the SMILES notation for (E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile?
The canonical SMILES for (E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile is CCN(CC)/C(C#N)=C/C(C#N)=c1ccc(=C(C#N)C#N)cc1.
What is the InChIKey of (E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile?
The InChIKey is JNCUHLWUFGJFPM-GIJQJNRQSA-N. The full InChI is InChI=1S/C18H15N5/c1-3-23(4-2)18(13-22)9-16(10-19)14-5-7-15(8-6-14)17(11-20)12-21/h5-9H,3-4H2,1-2H3/b18-9+.
What are the key properties of (E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile?
(E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile has a molecular weight of 301.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]-2-(diethylamino)pent-2-enedinitrile is sourced from PubChem (CID 139063365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).