2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile

C12H11N5 — CID 54191205

IUPAC2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile
SMILESN#CCCN(C=CC=C(C#N)C#N)CCC#N
InChIInChI=1S/C12H11N5/c13-5-2-8-17(9-3-6-14)7-1-4-12(10-15)11-16/h1,4,7H,2-3,8-9H2
InChIKeyPIQLELXAHXCYGJ-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.60
Rot. Bonds6

About 2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile

2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile (PubChem CID 54191205) has the molecular formula C12H11N5 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile
PubChem CID54191205
Molecular FormulaC12H11N5
Molecular Weight225.25 g/mol
Exact Mass225.10
IUPAC Name2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile
SMILESN#CCCN(C=CC=C(C#N)C#N)CCC#N
InChIInChI=1S/C12H11N5/c13-5-2-8-17(9-3-6-14)7-1-4-12(10-15)11-16/h1,4,7H,2-3,8-9H2
InChIKeyPIQLELXAHXCYGJ-UHFFFAOYSA-N
XLogP1.60
TPSA98.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile (CID 54191205) is 2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile is N#CCCN(C=CC=C(C#N)C#N)CCC#N.
What is the InChIKey of 2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile?
The InChIKey is PIQLELXAHXCYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5/c13-5-2-8-17(9-3-6-14)7-1-4-12(10-15)11-16/h1,4,7H,2-3,8-9H2.
What are the key properties of 2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile?
2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile has a molecular weight of 225.25 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 54191205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).