(1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile

C12H21NO2 — CID 11593705

IUPAC(1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile
SMILESC[C@H]1[C@@](C)(O)CCC[C@@]1(C#N)C(C)(C)O
InChIInChI=1S/C12H21NO2/c1-9-11(4,15)6-5-7-12(9,8-13)10(2,3)14/h9,14-15H,5-7H2,1-4H3/t9-,11-,12-/m0/s1
InChIKeyDXWHVPFKFNYTKK-DLOVCJGASA-N
MW211.30 g/mol
LogP1.84
Rot. Bonds1

About (1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile

(1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile (PubChem CID 11593705) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile
PubChem CID11593705
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile
SMILESC[C@H]1[C@@](C)(O)CCC[C@@]1(C#N)C(C)(C)O
InChIInChI=1S/C12H21NO2/c1-9-11(4,15)6-5-7-12(9,8-13)10(2,3)14/h9,14-15H,5-7H2,1-4H3/t9-,11-,12-/m0/s1
InChIKeyDXWHVPFKFNYTKK-DLOVCJGASA-N
XLogP1.84
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of (1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile (CID 11593705) is (1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for (1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile is C[C@H]1[C@@](C)(O)CCC[C@@]1(C#N)C(C)(C)O.
What is the InChIKey of (1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile?
The InChIKey is DXWHVPFKFNYTKK-DLOVCJGASA-N. The full InChI is InChI=1S/C12H21NO2/c1-9-11(4,15)6-5-7-12(9,8-13)10(2,3)14/h9,14-15H,5-7H2,1-4H3/t9-,11-,12-/m0/s1.
What are the key properties of (1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile?
(1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile has a molecular weight of 211.30 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-3-hydroxy-1-(2-hydroxypropan-2-yl)-2,3-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 11593705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).