2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile

C13H22N2O — CID 112625430

IUPAC2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile
SMILESCC(O)C1CCN(C2CCCCC2C#N)C1
InChIInChI=1S/C13H22N2O/c1-10(16)12-6-7-15(9-12)13-5-3-2-4-11(13)8-14/h10-13,16H,2-7,9H2,1H3
InChIKeyQMEUAILEWXEOFA-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.77
Rot. Bonds2

About 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile

2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 112625430) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile
PubChem CID112625430
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile
SMILESCC(O)C1CCN(C2CCCCC2C#N)C1
InChIInChI=1S/C13H22N2O/c1-10(16)12-6-7-15(9-12)13-5-3-2-4-11(13)8-14/h10-13,16H,2-7,9H2,1H3
InChIKeyQMEUAILEWXEOFA-UHFFFAOYSA-N
XLogP1.77
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile (CID 112625430) is 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile is CC(O)C1CCN(C2CCCCC2C#N)C1.
What is the InChIKey of 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is QMEUAILEWXEOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-10(16)12-6-7-15(9-12)13-5-3-2-4-11(13)8-14/h10-13,16H,2-7,9H2,1H3.
What are the key properties of 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile?
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 222.33 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 112625430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).