2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile

C12H12N2O2S — CID 2806449

IUPAC2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1cccs1)C(=O)N1CCOCC1
InChIInChI=1S/C12H12N2O2S/c13-9-10(8-11-2-1-7-17-11)12(15)14-3-5-16-6-4-14/h1-2,7-8H,3-6H2
InChIKeyFGMNJMXCMGUISE-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.51
Rot. Bonds2

About 2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile

2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 2806449) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
PubChem CID2806449
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1cccs1)C(=O)N1CCOCC1
InChIInChI=1S/C12H12N2O2S/c13-9-10(8-11-2-1-7-17-11)12(15)14-3-5-16-6-4-14/h1-2,7-8H,3-6H2
InChIKeyFGMNJMXCMGUISE-UHFFFAOYSA-N
XLogP1.51
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile (CID 2806449) is 2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile is N#CC(=Cc1cccs1)C(=O)N1CCOCC1.
What is the InChIKey of 2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is FGMNJMXCMGUISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c13-9-10(8-11-2-1-7-17-11)12(15)14-3-5-16-6-4-14/h1-2,7-8H,3-6H2.
What are the key properties of 2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile?
2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 248.31 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholine-4-carbonyl)-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 2806449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).