penta-1,4-diene-1,1,5-tricarbonitrile

C8H5N3 — CID 123885255

IUPACpenta-1,4-diene-1,1,5-tricarbonitrile
SMILESN#CC=CCC=C(C#N)C#N
InChIInChI=1S/C8H5N3/c9-5-3-1-2-4-8(6-10)7-11/h1,3-4H,2H2
InChIKeySDYUARPGRAIGFB-UHFFFAOYSA-N
MW143.15 g/mol
LogP1.43
Rot. Bonds2

About penta-1,4-diene-1,1,5-tricarbonitrile

penta-1,4-diene-1,1,5-tricarbonitrile (PubChem CID 123885255) has the molecular formula C8H5N3 and a molecular weight of 143.15 g/mol. Its IUPAC name is penta-1,4-diene-1,1,5-tricarbonitrile.

Molecular Properties

Compound Namepenta-1,4-diene-1,1,5-tricarbonitrile
PubChem CID123885255
Molecular FormulaC8H5N3
Molecular Weight143.15 g/mol
Exact Mass143.05
IUPAC Namepenta-1,4-diene-1,1,5-tricarbonitrile
SMILESN#CC=CCC=C(C#N)C#N
InChIInChI=1S/C8H5N3/c9-5-3-1-2-4-8(6-10)7-11/h1,3-4H,2H2
InChIKeySDYUARPGRAIGFB-UHFFFAOYSA-N
XLogP1.43
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.15
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 548826
(E)-4-bromobut-2-enenitrile
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(Z)-4-chlorobut-2-enenitrile
CID 23271284
but-2-enenitrile;2-methylprop-2-enenitrile;pent-2-enenitrile
CID 173160707
(2E,8E)-deca-2,8-dienenitrile
CID 129206584
(2E,5E,11E)-tetradeca-2,5,11-trienenitrile
CID 101282472
2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile
CID 139737340
4-nitrosobut-2-enenitrile
CID 54143377
(Z)-6-oxohept-2-enenitrile
CID 45085163
(E)-5-oxo-5-phenylpent-2-enenitrile
CID 15568412
2-(hydroxymethylidene)propanedinitrile
CID 11105312
(E)-(413C)but-2-enenitrile
CID 10986149

Frequently Asked Questions

What is the IUPAC name of penta-1,4-diene-1,1,5-tricarbonitrile?
The IUPAC name of penta-1,4-diene-1,1,5-tricarbonitrile (CID 123885255) is penta-1,4-diene-1,1,5-tricarbonitrile.
What is the SMILES notation for penta-1,4-diene-1,1,5-tricarbonitrile?
The canonical SMILES for penta-1,4-diene-1,1,5-tricarbonitrile is N#CC=CCC=C(C#N)C#N.
What is the InChIKey of penta-1,4-diene-1,1,5-tricarbonitrile?
The InChIKey is SDYUARPGRAIGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3/c9-5-3-1-2-4-8(6-10)7-11/h1,3-4H,2H2.
What are the key properties of penta-1,4-diene-1,1,5-tricarbonitrile?
penta-1,4-diene-1,1,5-tricarbonitrile has a molecular weight of 143.15 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-diene-1,1,5-tricarbonitrile is sourced from PubChem (CID 123885255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).