3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile

C13H14N2O3 — CID 79468674

IUPAC3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCN2CCOCC2=O)c1
InChIInChI=1S/C13H14N2O3/c14-9-11-2-1-3-12(8-11)18-7-5-15-4-6-17-10-13(15)16/h1-3,8H,4-7,10H2
InChIKeyYGYJFKWEZXLCLI-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.80
Rot. Bonds4

About 3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile

3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile (PubChem CID 79468674) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile
PubChem CID79468674
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCN2CCOCC2=O)c1
InChIInChI=1S/C13H14N2O3/c14-9-11-2-1-3-12(8-11)18-7-5-15-4-6-17-10-13(15)16/h1-3,8H,4-7,10H2
InChIKeyYGYJFKWEZXLCLI-UHFFFAOYSA-N
XLogP0.80
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[3-(4-hydroxybut-1-ynyl)phenoxy]ethyl]morpholin-3-one
CID 79468596
4-[2-[3-(aminomethyl)phenoxy]ethyl]morpholin-3-one
CID 79469073
3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile
CID 43289123
3-[2-(3-oxomorpholin-4-yl)ethoxy]benzohydrazide
CID 79468409
3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile
CID 43289222
3-[(3-oxomorpholin-4-yl)methyl]benzonitrile
CID 79468539
4-[3-(4-bromophenoxy)propyl]morpholin-3-one
CID 86698692
4-[3-[(2-amino-4-pyridinyl)oxy]propyl]morpholin-3-one
CID 155587801
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
4-[3-(3-fluoro-4-hydroxyphenoxy)propyl]morpholin-3-one
CID 177176398
3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile
CID 61356563

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile (CID 79468674) is 3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile is N#Cc1cccc(OCCN2CCOCC2=O)c1.
What is the InChIKey of 3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile?
The InChIKey is YGYJFKWEZXLCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-9-11-2-1-3-12(8-11)18-7-5-15-4-6-17-10-13(15)16/h1-3,8H,4-7,10H2.
What are the key properties of 3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile?
3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile has a molecular weight of 246.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile is sourced from PubChem (CID 79468674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).