1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile

C13H22N2O — CID 79131258

IUPAC1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C2(O)CCN(C)C2)CC1
InChIInChI=1S/C13H22N2O/c1-11-3-5-12(9-14,6-4-11)13(16)7-8-15(2)10-13/h11,16H,3-8,10H2,1-2H3
InChIKeyIXCASCSWARTVFE-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.77
Rot. Bonds1

About 1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile

1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile (PubChem CID 79131258) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile
PubChem CID79131258
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C2(O)CCN(C)C2)CC1
InChIInChI=1S/C13H22N2O/c1-11-3-5-12(9-14,6-4-11)13(16)7-8-15(2)10-13/h11,16H,3-8,10H2,1-2H3
InChIKeyIXCASCSWARTVFE-UHFFFAOYSA-N
XLogP1.77
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile
CID 79131398
1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile
CID 79128740
1-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)-3-methylcyclopentane-1-carbonitrile
CID 79130506
1-(3-hydroxyoxolan-3-yl)-3-methylcyclopentane-1-carbonitrile
CID 79131268
1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 81468362
1-(1-hydroxy-3-methylcyclobutyl)cyclopropane-1-carbonitrile
CID 130513311
1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-4-methylcyclohexane-1-carbonitrile
CID 79132510
4-ethyl-1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)cyclohexane-1-carbonitrile
CID 81468574
1-methyl-3-(4-methylcyclohexyl)pyrrolidin-3-ol
CID 64749345
4-ethyl-1-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)cyclohexane-1-carbonitrile
CID 79130957
4-ethyl-1-(4-hydroxy-1-propylazepan-4-yl)cyclohexane-1-carbonitrile
CID 79123843
1-methyl-3-trimethylsilyloxypyrrolidine-3-carbonitrile
CID 62976417

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile (CID 79131258) is 1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)(C2(O)CCN(C)C2)CC1.
What is the InChIKey of 1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile?
The InChIKey is IXCASCSWARTVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11-3-5-12(9-14,6-4-11)13(16)7-8-15(2)10-13/h11,16H,3-8,10H2,1-2H3.
What are the key properties of 1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile?
1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile has a molecular weight of 222.33 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-1-methylpyrrolidin-3-yl)-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79131258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).