2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile

C9H12N2O2 — CID 144688195

IUPAC2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile
SMILESC=CCC1OCCN(CC#N)C1=O
InChIInChI=1S/C9H12N2O2/c1-2-3-8-9(12)11(5-4-10)6-7-13-8/h2,8H,1,3,5-7H2
InChIKeyWLQKFWHMQWTTRA-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.31
Rot. Bonds3

About 2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile

2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile (PubChem CID 144688195) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile
PubChem CID144688195
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile
SMILESC=CCC1OCCN(CC#N)C1=O
InChIInChI=1S/C9H12N2O2/c1-2-3-8-9(12)11(5-4-10)6-7-13-8/h2,8H,1,3,5-7H2
InChIKeyWLQKFWHMQWTTRA-UHFFFAOYSA-N
XLogP0.31
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile?
The IUPAC name of 2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile (CID 144688195) is 2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile?
The canonical SMILES for 2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile is C=CCC1OCCN(CC#N)C1=O.
What is the InChIKey of 2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile?
The InChIKey is WLQKFWHMQWTTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-3-8-9(12)11(5-4-10)6-7-13-8/h2,8H,1,3,5-7H2.
What are the key properties of 2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile?
2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile has a molecular weight of 180.21 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-2-prop-2-enylmorpholin-4-yl)acetonitrile is sourced from PubChem (CID 144688195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).