2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile

C16H13N5 — CID 3944015

IUPAC2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
SMILESCCN(CCC#N)c1ccc(C(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C16H13N5/c1-2-21(9-3-8-17)15-6-4-13(5-7-15)16(12-20)14(10-18)11-19/h4-7H,2-3,9H2,1H3
InChIKeyIJGKINWRCQCUSV-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.75
Rot. Bonds5

About 2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile

2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile (PubChem CID 3944015) has the molecular formula C16H13N5 and a molecular weight of 275.32 g/mol. Its IUPAC name is 2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
PubChem CID3944015
Molecular FormulaC16H13N5
Molecular Weight275.32 g/mol
Exact Mass275.12
IUPAC Name2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile
SMILESCCN(CCC#N)c1ccc(C(C#N)=C(C#N)C#N)cc1
InChIInChI=1S/C16H13N5/c1-2-21(9-3-8-17)15-6-4-13(5-7-15)16(12-20)14(10-18)11-19/h4-7H,2-3,9H2,1H3
InChIKeyIJGKINWRCQCUSV-UHFFFAOYSA-N
XLogP2.75
TPSA98.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile (CID 3944015) is 2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile is CCN(CCC#N)c1ccc(C(C#N)=C(C#N)C#N)cc1.
What is the InChIKey of 2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
The InChIKey is IJGKINWRCQCUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5/c1-2-21(9-3-8-17)15-6-4-13(5-7-15)16(12-20)14(10-18)11-19/h4-7H,2-3,9H2,1H3.
What are the key properties of 2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile?
2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile has a molecular weight of 275.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyanoethyl(ethyl)amino]phenyl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 3944015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).