2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile

C15H19NO3 — CID 175791848

IUPAC2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile
SMILESC[C@@H](COc1ccccc1C#N)OC1CCCCO1
InChIInChI=1S/C15H19NO3/c1-12(19-15-8-4-5-9-17-15)11-18-14-7-3-2-6-13(14)10-16/h2-3,6-7,12,15H,4-5,8-9,11H2,1H3/t12-,15?/m0/s1
InChIKeyUNUYPILAAGQLAW-SFVWDYPZSA-N
MW261.32 g/mol
LogP2.87
Rot. Bonds5

About 2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile

2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile (PubChem CID 175791848) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile
PubChem CID175791848
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile
SMILESC[C@@H](COc1ccccc1C#N)OC1CCCCO1
InChIInChI=1S/C15H19NO3/c1-12(19-15-8-4-5-9-17-15)11-18-14-7-3-2-6-13(14)10-16/h2-3,6-7,12,15H,4-5,8-9,11H2,1H3/t12-,15?/m0/s1
InChIKeyUNUYPILAAGQLAW-SFVWDYPZSA-N
XLogP2.87
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-1-[2-[(2S)-2-(oxan-2-yloxy)propoxy]phenoxy]propan-2-yl]oxyoxane
CID 10475739
2-[[(2R)-oxan-2-yl]methoxy]benzonitrile
CID 28602321
(2S)-2-(2-cyanophenoxy)-N-[(2S)-oxan-2-yl]oxypropanamide
CID 94817241
3-methyl-2-(oxan-2-yloxy)-4-phenylbutanenitrile
CID 102467228
2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile
CID 81390213
2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane
CID 174209322
2-[2-(oxolan-2-yl)ethoxy]benzonitrile
CID 65161585
2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile
CID 171476346
2-butan-2-yloxyoxane
CID 559028
2-[(5-methyloxolan-2-yl)methoxy]benzonitrile
CID 103134244
2-[(2R)-1-(2,3-difluoro-6-nitrophenoxy)propan-2-yl]oxyoxane
CID 14697180
2-(oxan-2-yloxy)-3-phenylpropanenitrile
CID 14767297

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile?
The IUPAC name of 2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile (CID 175791848) is 2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile.
What is the SMILES notation for 2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile?
The canonical SMILES for 2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile is C[C@@H](COc1ccccc1C#N)OC1CCCCO1.
What is the InChIKey of 2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile?
The InChIKey is UNUYPILAAGQLAW-SFVWDYPZSA-N. The full InChI is InChI=1S/C15H19NO3/c1-12(19-15-8-4-5-9-17-15)11-18-14-7-3-2-6-13(14)10-16/h2-3,6-7,12,15H,4-5,8-9,11H2,1H3/t12-,15?/m0/s1.
What are the key properties of 2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile?
2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile has a molecular weight of 261.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(oxan-2-yloxy)propoxy]benzonitrile is sourced from PubChem (CID 175791848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).