pent-4-yne-1,2,5-tricarbonitrile

C8H5N3 — CID 87163272

IUPACpent-4-yne-1,2,5-tricarbonitrile
SMILESN#CC#CCC(C#N)CC#N
InChIInChI=1S/C8H5N3/c9-5-2-1-3-8(7-11)4-6-10/h8H,3-4H2
InChIKeySEPSJIGPSXDYBQ-UHFFFAOYSA-N
MW143.15 g/mol
LogP0.96
Rot. Bonds2

About pent-4-yne-1,2,5-tricarbonitrile

pent-4-yne-1,2,5-tricarbonitrile (PubChem CID 87163272) has the molecular formula C8H5N3 and a molecular weight of 143.15 g/mol. Its IUPAC name is pent-4-yne-1,2,5-tricarbonitrile.

Molecular Properties

Compound Namepent-4-yne-1,2,5-tricarbonitrile
PubChem CID87163272
Molecular FormulaC8H5N3
Molecular Weight143.15 g/mol
Exact Mass143.05
IUPAC Namepent-4-yne-1,2,5-tricarbonitrile
SMILESN#CC#CCC(C#N)CC#N
InChIInChI=1S/C8H5N3/c9-5-2-1-3-8(7-11)4-6-10/h8H,3-4H2
InChIKeySEPSJIGPSXDYBQ-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-4-yne-1,2,5-tricarbonitrile?
The IUPAC name of pent-4-yne-1,2,5-tricarbonitrile (CID 87163272) is pent-4-yne-1,2,5-tricarbonitrile.
What is the SMILES notation for pent-4-yne-1,2,5-tricarbonitrile?
The canonical SMILES for pent-4-yne-1,2,5-tricarbonitrile is N#CC#CCC(C#N)CC#N.
What is the InChIKey of pent-4-yne-1,2,5-tricarbonitrile?
The InChIKey is SEPSJIGPSXDYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3/c9-5-2-1-3-8(7-11)4-6-10/h8H,3-4H2.
What are the key properties of pent-4-yne-1,2,5-tricarbonitrile?
pent-4-yne-1,2,5-tricarbonitrile has a molecular weight of 143.15 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-yne-1,2,5-tricarbonitrile is sourced from PubChem (CID 87163272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).