2-(3-oxomorpholin-4-yl)acetonitrile

C6H8N2O2 — CID 14179279

IUPAC2-(3-oxomorpholin-4-yl)acetonitrile
SMILESN#CCN1CCOCC1=O
InChIInChI=1S/C6H8N2O2/c7-1-2-8-3-4-10-5-6(8)9/h2-5H2
InChIKeyYPPJUMZSEMVHGJ-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.63
Rot. Bonds1

About 2-(3-oxomorpholin-4-yl)acetonitrile

2-(3-oxomorpholin-4-yl)acetonitrile (PubChem CID 14179279) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 2-(3-oxomorpholin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-oxomorpholin-4-yl)acetonitrile
PubChem CID14179279
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name2-(3-oxomorpholin-4-yl)acetonitrile
SMILESN#CCN1CCOCC1=O
InChIInChI=1S/C6H8N2O2/c7-1-2-8-3-4-10-5-6(8)9/h2-5H2
InChIKeyYPPJUMZSEMVHGJ-UHFFFAOYSA-N
XLogP-0.63
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
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-oxomorpholin-4-yl)acetonitrile?
The IUPAC name of 2-(3-oxomorpholin-4-yl)acetonitrile (CID 14179279) is 2-(3-oxomorpholin-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-oxomorpholin-4-yl)acetonitrile?
The canonical SMILES for 2-(3-oxomorpholin-4-yl)acetonitrile is N#CCN1CCOCC1=O.
What is the InChIKey of 2-(3-oxomorpholin-4-yl)acetonitrile?
The InChIKey is YPPJUMZSEMVHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c7-1-2-8-3-4-10-5-6(8)9/h2-5H2.
What are the key properties of 2-(3-oxomorpholin-4-yl)acetonitrile?
2-(3-oxomorpholin-4-yl)acetonitrile has a molecular weight of 140.14 g/mol, XLogP of -0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxomorpholin-4-yl)acetonitrile is sourced from PubChem (CID 14179279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).