2-(2-oxoethyl)propanedinitrile

C5H4N2O — CID 19897902

IUPAC2-(2-oxoethyl)propanedinitrile
SMILESN#CC(C#N)CC=O
InChIInChI=1S/C5H4N2O/c6-3-5(4-7)1-2-8/h2,5H,1H2
InChIKeySWFIFQCQDNDYIU-UHFFFAOYSA-N
MW108.10 g/mol
LogP0.24
Rot. Bonds2

About 2-(2-oxoethyl)propanedinitrile

2-(2-oxoethyl)propanedinitrile (PubChem CID 19897902) has the molecular formula C5H4N2O and a molecular weight of 108.10 g/mol. Its IUPAC name is 2-(2-oxoethyl)propanedinitrile.

Molecular Properties

Compound Name2-(2-oxoethyl)propanedinitrile
PubChem CID19897902
Molecular FormulaC5H4N2O
Molecular Weight108.10 g/mol
Exact Mass108.03
IUPAC Name2-(2-oxoethyl)propanedinitrile
SMILESN#CC(C#N)CC=O
InChIInChI=1S/C5H4N2O/c6-3-5(4-7)1-2-8/h2,5H,1H2
InChIKeySWFIFQCQDNDYIU-UHFFFAOYSA-N
XLogP0.24
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoethyl)propanedinitrile?
The IUPAC name of 2-(2-oxoethyl)propanedinitrile (CID 19897902) is 2-(2-oxoethyl)propanedinitrile.
What is the SMILES notation for 2-(2-oxoethyl)propanedinitrile?
The canonical SMILES for 2-(2-oxoethyl)propanedinitrile is N#CC(C#N)CC=O.
What is the InChIKey of 2-(2-oxoethyl)propanedinitrile?
The InChIKey is SWFIFQCQDNDYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O/c6-3-5(4-7)1-2-8/h2,5H,1H2.
What are the key properties of 2-(2-oxoethyl)propanedinitrile?
2-(2-oxoethyl)propanedinitrile has a molecular weight of 108.10 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoethyl)propanedinitrile is sourced from PubChem (CID 19897902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).