2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile

C13H15NO2 — CID 102732456

IUPAC2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile
SMILESN#Cc1ccccc1O[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C13H15NO2/c14-9-10-5-1-3-7-12(10)16-13-8-4-2-6-11(13)15/h1,3,5,7,11,13,15H,2,4,6,8H2/t11-,13-/m0/s1
InChIKeyAOXDXRVFSPKHDU-AAEUAGOBSA-N
MW217.27 g/mol
LogP2.24
Rot. Bonds2

About 2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile

2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile (PubChem CID 102732456) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile
PubChem CID102732456
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile
SMILESN#Cc1ccccc1O[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C13H15NO2/c14-9-10-5-1-3-7-12(10)16-13-8-4-2-6-11(13)15/h1,3,5,7,11,13,15H,2,4,6,8H2/t11-,13-/m0/s1
InChIKeyAOXDXRVFSPKHDU-AAEUAGOBSA-N
XLogP2.24
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-[2-[(1S,2S)-2-hydroxycyclohexyl]oxyphenoxy]cyclohexan-1-ol
CID 139056269
2-(2-cyanocyclopentyl)oxybenzonitrile
CID 43292568
4-chloro-2-(2-hydroxycyclohexyl)oxybenzonitrile
CID 113277308
5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile
CID 83145004
4-chloro-2-(2-hydroxycycloheptyl)oxybenzonitrile
CID 113277283
2-(3-hydroxycyclohexyl)oxybenzonitrile
CID 117052783
2-(2-bromophenoxy)cyclooctan-1-ol
CID 22247716
4-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile
CID 102732523
2-(2-ethoxyphenoxy)cyclohexan-1-ol
CID 60878019
trans-(1S,2S)-2-(2-ethylphenoxy)cyclohexan-1-ol
CID 102732480
2-cyano-N-[4-(2-hydroxycyclohexyl)oxyphenyl]benzamide
CID 111825146
2-(2-hydroxycyclopentyl)oxybenzaldehyde
CID 60886689

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile?
The IUPAC name of 2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile (CID 102732456) is 2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile.
What is the SMILES notation for 2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile?
The canonical SMILES for 2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile is N#Cc1ccccc1O[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile?
The InChIKey is AOXDXRVFSPKHDU-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H15NO2/c14-9-10-5-1-3-7-12(10)16-13-8-4-2-6-11(13)15/h1,3,5,7,11,13,15H,2,4,6,8H2/t11-,13-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile?
2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-hydroxycyclohexyl]oxybenzonitrile is sourced from PubChem (CID 102732456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).