2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile

C11H19NO — CID 130129826

IUPAC2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile
SMILESC[C@@H]1CC[C@@H](C(C)(C)C#N)[C@H](O)C1
InChIInChI=1S/C11H19NO/c1-8-4-5-9(10(13)6-8)11(2,3)7-12/h8-10,13H,4-6H2,1-3H3/t8-,9-,10-/m1/s1
InChIKeyYBXWRWKJQJRPNF-OPRDCNLKSA-N
MW181.28 g/mol
LogP2.33
Rot. Bonds1

About 2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile

2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile (PubChem CID 130129826) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile
PubChem CID130129826
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile
SMILESC[C@@H]1CC[C@@H](C(C)(C)C#N)[C@H](O)C1
InChIInChI=1S/C11H19NO/c1-8-4-5-9(10(13)6-8)11(2,3)7-12/h8-10,13H,4-6H2,1-3H3/t8-,9-,10-/m1/s1
InChIKeyYBXWRWKJQJRPNF-OPRDCNLKSA-N
XLogP2.33
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 92529738
(1R,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 68635053
(1R,2R,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol;(1R,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol;(1S,2R,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol;(1S,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
CID 167591584
2-(2,3-dimethylbutan-2-yl)-5-methylcyclohexan-1-ol
CID 64766518
(1R)-4-methylcyclohexane-1,2-diol
CID 89138285
(1R,2S,5R)-5-methyl-2-(2-methylpent-4-en-2-yl)cyclohexan-1-ol
CID 130130703
5-methyl-2-(2-methylpentan-2-yl)cyclohexan-1-ol
CID 64766519
(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol;hydrate
CID 174940939
(1R,2S,5R)-2-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10586997
(1R,2R,5S)-2,5-dimethylcyclohexan-1-ol
CID 12794034
(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
CID 12860618
2-(1-ethoxy-2-methylpropan-2-yl)-5-methylcyclohexan-1-ol
CID 79570834

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile?
The IUPAC name of 2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile (CID 130129826) is 2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile is C[C@@H]1CC[C@@H](C(C)(C)C#N)[C@H](O)C1.
What is the InChIKey of 2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile?
The InChIKey is YBXWRWKJQJRPNF-OPRDCNLKSA-N. The full InChI is InChI=1S/C11H19NO/c1-8-4-5-9(10(13)6-8)11(2,3)7-12/h8-10,13H,4-6H2,1-3H3/t8-,9-,10-/m1/s1.
What are the key properties of 2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile?
2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile has a molecular weight of 181.28 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]-2-methylpropanenitrile is sourced from PubChem (CID 130129826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).