2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile

C13H15NO4 — CID 156510989

IUPAC2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)COCC1CO1
InChIInChI=1S/C13H15NO4/c14-5-10-3-1-2-4-13(10)18-7-11(15)6-16-8-12-9-17-12/h1-4,11-12,15H,6-9H2
InChIKeyHWUBYFGUELIOOI-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.71
Rot. Bonds7

About 2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile

2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile (PubChem CID 156510989) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile
PubChem CID156510989
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)COCC1CO1
InChIInChI=1S/C13H15NO4/c14-5-10-3-1-2-4-13(10)18-7-11(15)6-16-8-12-9-17-12/h1-4,11-12,15H,6-9H2
InChIKeyHWUBYFGUELIOOI-UHFFFAOYSA-N
XLogP0.71
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxy-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391718
2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile
CID 154193939
1-(oxiran-2-ylmethoxy)-3-phenylmethoxypropan-2-ol
CID 162405278
2-[3-(2,5-dimethylmorpholin-4-yl)-2-hydroxypropoxy]benzonitrile
CID 43544577
2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile
CID 61039506
2-[2-hydroxy-3-(oxan-3-ylamino)propoxy]benzonitrile
CID 63363298
2-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288772
2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
CID 43611126
2-[3-(dipropylamino)-2-hydroxypropoxy]benzonitrile
CID 43288624
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
2-[3-[3-[2-[2-[[2-[3-[3-(2-cyanophenoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-difluoromethoxy]-2,2-difluoroethoxy]ethoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]benzonitrile
CID 159845076

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile (CID 156510989) is 2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile is N#Cc1ccccc1OCC(O)COCC1CO1.
What is the InChIKey of 2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile?
The InChIKey is HWUBYFGUELIOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c14-5-10-3-1-2-4-13(10)18-7-11(15)6-16-8-12-9-17-12/h1-4,11-12,15H,6-9H2.
What are the key properties of 2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile?
2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile has a molecular weight of 249.27 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]benzonitrile is sourced from PubChem (CID 156510989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).