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

C13H14N2O3 — CID 117008427

IUPAC3-[2-(2-hydroxyethyl)-3-oxomorpholin-4-yl]benzonitrile
SMILESN#Cc1cccc(N2CCOC(CCO)C2=O)c1
InChIInChI=1S/C13H14N2O3/c14-9-10-2-1-3-11(8-10)15-5-7-18-12(4-6-16)13(15)17/h1-3,8,12,16H,4-7H2
InChIKeyLCESIPDCCOADQN-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.67
Rot. Bonds3

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

3-[2-(2-hydroxyethyl)-3-oxomorpholin-4-yl]benzonitrile (PubChem CID 117008427) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethyl)-3-oxomorpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-hydroxyethyl)-3-oxomorpholin-4-yl]benzonitrile
PubChem CID117008427
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[2-(2-hydroxyethyl)-3-oxomorpholin-4-yl]benzonitrile
SMILESN#Cc1cccc(N2CCOC(CCO)C2=O)c1
InChIInChI=1S/C13H14N2O3/c14-9-10-2-1-3-11(8-10)15-5-7-18-12(4-6-16)13(15)17/h1-3,8,12,16H,4-7H2
InChIKeyLCESIPDCCOADQN-UHFFFAOYSA-N
XLogP0.67
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-bromophenyl)-2-(2-hydroxyethyl)morpholin-3-one
CID 117008421
2-(hydroxymethyl)-4-phenylmorpholin-3-one
CID 117008608
3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile
CID 63789453
3-(2-oxo-1,3-oxazinan-3-yl)benzonitrile
CID 79686638
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile
CID 103979496
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
CID 60790770
3-(2-bromomorpholin-4-yl)benzonitrile
CID 174771255
3-(2-ethylmorpholin-4-yl)benzonitrile
CID 102815399
4-(4-bromophenyl)-2-(hydroxymethyl)morpholin-3-one
CID 117008639
3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 12018198
(3R)-1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 30121276
3-(3-oxopyrrolidin-1-yl)benzonitrile
CID 22000239

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethyl)-3-oxomorpholin-4-yl]benzonitrile?
The IUPAC name of 3-[2-(2-hydroxyethyl)-3-oxomorpholin-4-yl]benzonitrile (CID 117008427) is 3-[2-(2-hydroxyethyl)-3-oxomorpholin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(2-hydroxyethyl)-3-oxomorpholin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(2-hydroxyethyl)-3-oxomorpholin-4-yl]benzonitrile is N#Cc1cccc(N2CCOC(CCO)C2=O)c1.
What is the InChIKey of 3-[2-(2-hydroxyethyl)-3-oxomorpholin-4-yl]benzonitrile?
The InChIKey is LCESIPDCCOADQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-9-10-2-1-3-11(8-10)15-5-7-18-12(4-6-16)13(15)17/h1-3,8,12,16H,4-7H2.
What are the key properties of 3-[2-(2-hydroxyethyl)-3-oxomorpholin-4-yl]benzonitrile?
3-[2-(2-hydroxyethyl)-3-oxomorpholin-4-yl]benzonitrile has a molecular weight of 246.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethyl)-3-oxomorpholin-4-yl]benzonitrile is sourced from PubChem (CID 117008427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).