2-(3-oxopiperazin-1-yl)acetonitrile

C6H9N3O — CID 24704719

IUPAC2-(3-oxopiperazin-1-yl)acetonitrile
SMILESN#CCN1CCNC(=O)C1
InChIInChI=1S/C6H9N3O/c7-1-3-9-4-2-8-6(10)5-9/h2-5H2,(H,8,10)
InChIKeyWPVIOWUUAXJYOS-UHFFFAOYSA-N
MW139.16 g/mol
LogP-1.06
Rot. Bonds1

About 2-(3-oxopiperazin-1-yl)acetonitrile

2-(3-oxopiperazin-1-yl)acetonitrile (PubChem CID 24704719) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 2-(3-oxopiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-oxopiperazin-1-yl)acetonitrile
PubChem CID24704719
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name2-(3-oxopiperazin-1-yl)acetonitrile
SMILESN#CCN1CCNC(=O)C1
InChIInChI=1S/C6H9N3O/c7-1-3-9-4-2-8-6(10)5-9/h2-5H2,(H,8,10)
InChIKeyWPVIOWUUAXJYOS-UHFFFAOYSA-N
XLogP-1.06
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(3-oxopiperazin-1-yl)acetonitrile (CID 24704719) is 2-(3-oxopiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-oxopiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(3-oxopiperazin-1-yl)acetonitrile is N#CCN1CCNC(=O)C1.
What is the InChIKey of 2-(3-oxopiperazin-1-yl)acetonitrile?
The InChIKey is WPVIOWUUAXJYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c7-1-3-9-4-2-8-6(10)5-9/h2-5H2,(H,8,10).
What are the key properties of 2-(3-oxopiperazin-1-yl)acetonitrile?
2-(3-oxopiperazin-1-yl)acetonitrile has a molecular weight of 139.16 g/mol, XLogP of -1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopiperazin-1-yl)acetonitrile is sourced from PubChem (CID 24704719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).