3-[(3-oxomorpholin-4-yl)methyl]benzonitrile

C12H12N2O2 — CID 79468539

IUPAC3-[(3-oxomorpholin-4-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCOCC2=O)c1
InChIInChI=1S/C12H12N2O2/c13-7-10-2-1-3-11(6-10)8-14-4-5-16-9-12(14)15/h1-3,6H,4-5,8-9H2
InChIKeyHTSROSPHXWHBCL-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.92
Rot. Bonds2

About 3-[(3-oxomorpholin-4-yl)methyl]benzonitrile

3-[(3-oxomorpholin-4-yl)methyl]benzonitrile (PubChem CID 79468539) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[(3-oxomorpholin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-oxomorpholin-4-yl)methyl]benzonitrile
PubChem CID79468539
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-[(3-oxomorpholin-4-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCOCC2=O)c1
InChIInChI=1S/C12H12N2O2/c13-7-10-2-1-3-11(6-10)8-14-4-5-16-9-12(14)15/h1-3,6H,4-5,8-9H2
InChIKeyHTSROSPHXWHBCL-UHFFFAOYSA-N
XLogP0.92
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 79469513
4-[(3-aminophenyl)methyl]morpholin-3-one
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2-[3-[(3-oxomorpholin-4-yl)methyl]anilino]quinazoline-6-carbonitrile
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3-[2-(3-oxomorpholin-4-yl)ethoxy]benzonitrile
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3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
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3-[[3-[(3-cyanophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 141236514
3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile
CID 24699758
4-[[4-(aminomethyl)phenyl]methyl]morpholin-3-one
CID 79468522
3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
CID 43429112
3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile
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4-benzyl-1,4-oxazepan-3-one
CID 46318286
3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile
CID 84690534

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxomorpholin-4-yl)methyl]benzonitrile?
The IUPAC name of 3-[(3-oxomorpholin-4-yl)methyl]benzonitrile (CID 79468539) is 3-[(3-oxomorpholin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-oxomorpholin-4-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(3-oxomorpholin-4-yl)methyl]benzonitrile is N#Cc1cccc(CN2CCOCC2=O)c1.
What is the InChIKey of 3-[(3-oxomorpholin-4-yl)methyl]benzonitrile?
The InChIKey is HTSROSPHXWHBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c13-7-10-2-1-3-11(6-10)8-14-4-5-16-9-12(14)15/h1-3,6H,4-5,8-9H2.
What are the key properties of 3-[(3-oxomorpholin-4-yl)methyl]benzonitrile?
3-[(3-oxomorpholin-4-yl)methyl]benzonitrile has a molecular weight of 216.24 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxomorpholin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 79468539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).