4-[(2R)-2-hydroxyhexoxy]benzonitrile

C13H17NO2 — CID 139777729

IUPAC4-[(2R)-2-hydroxyhexoxy]benzonitrile
SMILESCCCC[C@@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C13H17NO2/c1-2-3-4-12(15)10-16-13-7-5-11(9-14)6-8-13/h5-8,12,15H,2-4,10H2,1H3/t12-/m1/s1
InChIKeyWYUJAWDCFCMDRU-GFCCVEGCSA-N
MW219.28 g/mol
LogP2.49
Rot. Bonds6

About 4-[(2R)-2-hydroxyhexoxy]benzonitrile

4-[(2R)-2-hydroxyhexoxy]benzonitrile (PubChem CID 139777729) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxyhexoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-hydroxyhexoxy]benzonitrile
PubChem CID139777729
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-[(2R)-2-hydroxyhexoxy]benzonitrile
SMILESCCCC[C@@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C13H17NO2/c1-2-3-4-12(15)10-16-13-7-5-11(9-14)6-8-13/h5-8,12,15H,2-4,10H2,1H3/t12-/m1/s1
InChIKeyWYUJAWDCFCMDRU-GFCCVEGCSA-N
XLogP2.49
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 139777723
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4-(2-hydroxyhexoxy)benzaldehyde
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4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622
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1-phenoxyheptan-2-ol
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1-phenoxytetradecan-2-ol
CID 11609222
1-[4-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]hexan-2-ol
CID 19362455
3-[4-[2-[4-(2-hydroxyhexoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 91252951
(3R)-4-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 69173053
4-decoxybenzonitrile
CID 19021371

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxyhexoxy]benzonitrile?
The IUPAC name of 4-[(2R)-2-hydroxyhexoxy]benzonitrile (CID 139777729) is 4-[(2R)-2-hydroxyhexoxy]benzonitrile.
What is the SMILES notation for 4-[(2R)-2-hydroxyhexoxy]benzonitrile?
The canonical SMILES for 4-[(2R)-2-hydroxyhexoxy]benzonitrile is CCCC[C@@H](O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2R)-2-hydroxyhexoxy]benzonitrile?
The InChIKey is WYUJAWDCFCMDRU-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-3-4-12(15)10-16-13-7-5-11(9-14)6-8-13/h5-8,12,15H,2-4,10H2,1H3/t12-/m1/s1.
What are the key properties of 4-[(2R)-2-hydroxyhexoxy]benzonitrile?
4-[(2R)-2-hydroxyhexoxy]benzonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxyhexoxy]benzonitrile is sourced from PubChem (CID 139777729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).