ethane-1,1,2-tricarbonitrile

C5H3N3 — CID 534221

IUPACethane-1,1,2-tricarbonitrile
SMILESN#CCC(C#N)C#N
InChIInChI=1S/C5H3N3/c6-2-1-5(3-7)4-8/h5H,1H2
InChIKeyDXBLIMATEQZDKB-UHFFFAOYSA-N
MW105.10 g/mol
LogP0.56
Rot. Bonds1

About ethane-1,1,2-tricarbonitrile

ethane-1,1,2-tricarbonitrile (PubChem CID 534221) has the molecular formula C5H3N3 and a molecular weight of 105.10 g/mol. Its IUPAC name is ethane-1,1,2-tricarbonitrile.

Molecular Properties

Compound Nameethane-1,1,2-tricarbonitrile
PubChem CID534221
Molecular FormulaC5H3N3
Molecular Weight105.10 g/mol
Exact Mass105.03
IUPAC Nameethane-1,1,2-tricarbonitrile
SMILESN#CCC(C#N)C#N
InChIInChI=1S/C5H3N3/c6-2-1-5(3-7)4-8/h5H,1H2
InChIKeyDXBLIMATEQZDKB-UHFFFAOYSA-N
XLogP0.56
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.10
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane-1,1,2-tricarbonitrile?
The IUPAC name of ethane-1,1,2-tricarbonitrile (CID 534221) is ethane-1,1,2-tricarbonitrile.
What is the SMILES notation for ethane-1,1,2-tricarbonitrile?
The canonical SMILES for ethane-1,1,2-tricarbonitrile is N#CCC(C#N)C#N.
What is the InChIKey of ethane-1,1,2-tricarbonitrile?
The InChIKey is DXBLIMATEQZDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N3/c6-2-1-5(3-7)4-8/h5H,1H2.
What are the key properties of ethane-1,1,2-tricarbonitrile?
ethane-1,1,2-tricarbonitrile has a molecular weight of 105.10 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1,2-tricarbonitrile is sourced from PubChem (CID 534221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).