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

C9H15NO — CID 11686937

IUPAC(1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile
SMILESC[C@@H]1[C@@H](C#N)CCC[C@]1(C)O
InChIInChI=1S/C9H15NO/c1-7-8(6-10)4-3-5-9(7,2)11/h7-8,11H,3-5H2,1-2H3/t7-,8-,9+/m1/s1
InChIKeyRQGKTCKFNXQCNK-HLTSFMKQSA-N
MW153.22 g/mol
LogP1.70
Rot. Bonds

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

(1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile (PubChem CID 11686937) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile
PubChem CID11686937
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile
SMILESC[C@@H]1[C@@H](C#N)CCC[C@]1(C)O
InChIInChI=1S/C9H15NO/c1-7-8(6-10)4-3-5-9(7,2)11/h7-8,11H,3-5H2,1-2H3/t7-,8-,9+/m1/s1
InChIKeyRQGKTCKFNXQCNK-HLTSFMKQSA-N
XLogP1.70
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2S)-1,2-dimethylcyclopentan-1-ol
CID 13057535
1,2-dimethyl-3-propan-2-ylcyclohexan-1-ol
CID 22561619
cis-(1S,2S)-2-methylcyclopentane-1-carbonitrile;ethane
CID 167444944
1,2,3-trimethylcyclopentan-1-ol
CID 23077337
cyclopentane-1,2-dicarbonitrile
CID 19807606
trans-(1R,2R)-cyclohexane-1,2-dicarbonitrile
CID 12656927
trans-(1R,2S)-2-chloro-1-methylcyclopentan-1-ol
CID 131071734
[(1R,2R)-2-hydroxy-2-methylcyclopentyl]azanium
CID 171460673
2-[methyl-(2-methylcyclohexyl)amino]cyclohexane-1-carbonitrile
CID 55004832
2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile
CID 107404544
2-[(1-hydroxy-4-methylcyclohexyl)methylamino]cycloheptane-1-carbonitrile
CID 65116579
cis-(1R,2R)-1-methyl-2-propan-2-ylcyclopentan-1-ol
CID 158874958

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of (1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile (CID 11686937) is (1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for (1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for (1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile is C[C@@H]1[C@@H](C#N)CCC[C@]1(C)O.
What is the InChIKey of (1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile?
The InChIKey is RQGKTCKFNXQCNK-HLTSFMKQSA-N. The full InChI is InChI=1S/C9H15NO/c1-7-8(6-10)4-3-5-9(7,2)11/h7-8,11H,3-5H2,1-2H3/t7-,8-,9+/m1/s1.
What are the key properties of (1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile?
(1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile has a molecular weight of 153.22 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 11686937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).