2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile

C11H11NO2 — CID 86640575

IUPAC2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile
SMILESCC(Oc1ccccc1C#N)[C@@H]1CO1
InChIInChI=1S/C11H11NO2/c1-8(11-7-13-11)14-10-5-3-2-4-9(10)6-12/h2-5,8,11H,7H2,1H3/t8?,11-/m0/s1
InChIKeyWMRFBIQFLBPYFT-LYNSQETBSA-N
MW189.21 g/mol
LogP1.72
Rot. Bonds3

About 2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile

2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile (PubChem CID 86640575) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile
PubChem CID86640575
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile
SMILESCC(Oc1ccccc1C#N)[C@@H]1CO1
InChIInChI=1S/C11H11NO2/c1-8(11-7-13-11)14-10-5-3-2-4-9(10)6-12/h2-5,8,11H,7H2,1H3/t8?,11-/m0/s1
InChIKeyWMRFBIQFLBPYFT-LYNSQETBSA-N
XLogP1.72
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-methoxyphenoxy)ethyl]oxirane
CID 22064084
(2R)-2-[(1S)-1-(2-chlorophenoxy)ethyl]oxirane
CID 129394098
2-(1-cyanoethoxy)benzonitrile
CID 60644293
2-[1-(1-methylpiperidin-3-yl)ethoxy]benzonitrile
CID 117052822
ethane;propane;2-propan-2-yloxybenzonitrile
CID 145341858
2-[(2R)-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 94069919
methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
2-[[(2S)-morpholin-2-yl]-phenylmethoxy]benzonitrile
CID 68538390
2-(2-cyanophenoxy)benzonitrile
CID 13435570
(2S)-2-(2-cyanophenoxy)-N-[(2S)-oxan-2-yl]oxypropanamide
CID 94817241
2-[[(2R)-oxan-2-yl]methoxy]benzonitrile
CID 28602321
ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile
CID 144718283

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile?
The IUPAC name of 2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile (CID 86640575) is 2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile.
What is the SMILES notation for 2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile?
The canonical SMILES for 2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile is CC(Oc1ccccc1C#N)[C@@H]1CO1.
What is the InChIKey of 2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile?
The InChIKey is WMRFBIQFLBPYFT-LYNSQETBSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8(11-7-13-11)14-10-5-3-2-4-9(10)6-12/h2-5,8,11H,7H2,1H3/t8?,11-/m0/s1.
What are the key properties of 2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile?
2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-oxiran-2-yl]ethoxy]benzonitrile is sourced from PubChem (CID 86640575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).