3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile

C13H23NO — CID 134992709

IUPAC3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile
SMILESCC(C)[C@H]1CC[C@H](O)[C@](C)(CCC#N)C1
InChIInChI=1S/C13H23NO/c1-10(2)11-5-6-12(15)13(3,9-11)7-4-8-14/h10-12,15H,4-7,9H2,1-3H3/t11-,12-,13+/m0/s1
InChIKeyYEUNXILDOIGQKY-RWMBFGLXSA-N
MW209.33 g/mol
LogP3.11
Rot. Bonds3

About 3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile

3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile (PubChem CID 134992709) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile.

Molecular Properties

Compound Name3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile
PubChem CID134992709
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile
SMILESCC(C)[C@H]1CC[C@H](O)[C@](C)(CCC#N)C1
InChIInChI=1S/C13H23NO/c1-10(2)11-5-6-12(15)13(3,9-11)7-4-8-14/h10-12,15H,4-7,9H2,1-3H3/t11-,12-,13+/m0/s1
InChIKeyYEUNXILDOIGQKY-RWMBFGLXSA-N
XLogP3.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-DI-Tert-butylcyclohexanol
CID 546032
3-Cyano-4,4-dimethylcyclohexanol
CID 22933772
(1S,2R,3S)-3-hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile
CID 11615239
(1S,2R,3S)-1-[(S)-cyclopropyl(hydroxy)methyl]-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile
CID 12162978
4-Tert-butyl-1-(hydroxymethyl)cyclohexane-1-carbonitrile
CID 12173761
(1R,2S,3R)-3-hydroxy-2,3-dimethyl-1-propylcyclohexane-1-carbonitrile
CID 12188387
1-(2-Hydroxypropyl)cyclohexanecarbonitrile
CID 12544861
3-Hydroxy-1,2,3-trimethylcyclohexane-1-carbonitrile
CID 73030503
3-t-Butyl-1-hydroxycyclohexanecarbonitrile
CID 129878498
2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile
CID 130129826
2-[Cyclohexyl(hydroxy)methyl]hexanenitrile
CID 316595
Cyclohexanecarbonitrile, 2-hydroxy-1-methyl-, (1R,2S)-
CID 11389428

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile?
The IUPAC name of 3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile (CID 134992709) is 3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile.
What is the SMILES notation for 3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile?
The canonical SMILES for 3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile is CC(C)[C@H]1CC[C@H](O)[C@](C)(CCC#N)C1.
What is the InChIKey of 3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile?
The InChIKey is YEUNXILDOIGQKY-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H23NO/c1-10(2)11-5-6-12(15)13(3,9-11)7-4-8-14/h10-12,15H,4-7,9H2,1-3H3/t11-,12-,13+/m0/s1.
What are the key properties of 3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile?
3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile has a molecular weight of 209.33 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,5S)-2-hydroxy-1-methyl-5-propan-2-ylcyclohexyl]propanenitrile is sourced from PubChem (CID 134992709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).