2-(5-oxopyrrolidin-3-yl)acetonitrile

C6H8N2O — CID 84762164

IUPAC2-(5-oxopyrrolidin-3-yl)acetonitrile
SMILESN#CCC1CNC(=O)C1
InChIInChI=1S/C6H8N2O/c7-2-1-5-3-6(9)8-4-5/h5H,1,3-4H2,(H,8,9)
InChIKeyLHBWKHZXTZCMRG-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.04
Rot. Bonds1

About 2-(5-oxopyrrolidin-3-yl)acetonitrile

2-(5-oxopyrrolidin-3-yl)acetonitrile (PubChem CID 84762164) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 2-(5-oxopyrrolidin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-oxopyrrolidin-3-yl)acetonitrile
PubChem CID84762164
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name2-(5-oxopyrrolidin-3-yl)acetonitrile
SMILESN#CCC1CNC(=O)C1
InChIInChI=1S/C6H8N2O/c7-2-1-5-3-6(9)8-4-5/h5H,1,3-4H2,(H,8,9)
InChIKeyLHBWKHZXTZCMRG-UHFFFAOYSA-N
XLogP0.04
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-oxopyrrolidin-3-yl)acetonitrile?
The IUPAC name of 2-(5-oxopyrrolidin-3-yl)acetonitrile (CID 84762164) is 2-(5-oxopyrrolidin-3-yl)acetonitrile.
What is the SMILES notation for 2-(5-oxopyrrolidin-3-yl)acetonitrile?
The canonical SMILES for 2-(5-oxopyrrolidin-3-yl)acetonitrile is N#CCC1CNC(=O)C1.
What is the InChIKey of 2-(5-oxopyrrolidin-3-yl)acetonitrile?
The InChIKey is LHBWKHZXTZCMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c7-2-1-5-3-6(9)8-4-5/h5H,1,3-4H2,(H,8,9).
What are the key properties of 2-(5-oxopyrrolidin-3-yl)acetonitrile?
2-(5-oxopyrrolidin-3-yl)acetonitrile has a molecular weight of 124.14 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxopyrrolidin-3-yl)acetonitrile is sourced from PubChem (CID 84762164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).