(5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile

C16H18N4 — CID 89374358

IUPAC(5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile
SMILESC=c1c(N)c(C#N)c(C#N)c(NCCC)/c1=C/C=C\C
InChIInChI=1S/C16H18N4/c1-4-6-7-12-11(3)15(19)13(9-17)14(10-18)16(12)20-8-5-2/h4,6-7,20H,3,5,8,19H2,1-2H3/b6-4-,12-7+
InChIKeyNJUHHGZFHMXUNI-YZUXJHQHSA-N
MW266.35 g/mol
LogP1.60
Rot. Bonds4

About (5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile

(5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile (PubChem CID 89374358) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is (5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile.

Molecular Properties

Compound Name(5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile
PubChem CID89374358
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name(5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile
SMILESC=c1c(N)c(C#N)c(C#N)c(NCCC)/c1=C/C=C\C
InChIInChI=1S/C16H18N4/c1-4-6-7-12-11(3)15(19)13(9-17)14(10-18)16(12)20-8-5-2/h4,6-7,20H,3,5,8,19H2,1-2H3/b6-4-,12-7+
InChIKeyNJUHHGZFHMXUNI-YZUXJHQHSA-N
XLogP1.60
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile?
The IUPAC name of (5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile (CID 89374358) is (5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile.
What is the SMILES notation for (5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile?
The canonical SMILES for (5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile is C=c1c(N)c(C#N)c(C#N)c(NCCC)/c1=C/C=C\C.
What is the InChIKey of (5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile?
The InChIKey is NJUHHGZFHMXUNI-YZUXJHQHSA-N. The full InChI is InChI=1S/C16H18N4/c1-4-6-7-12-11(3)15(19)13(9-17)14(10-18)16(12)20-8-5-2/h4,6-7,20H,3,5,8,19H2,1-2H3/b6-4-,12-7+.
What are the key properties of (5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile?
(5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile has a molecular weight of 266.35 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile is sourced from PubChem (CID 89374358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).