2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile

C12H21NO2 — CID 106874794

IUPAC2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile
SMILESCCCC(C#N)C1(O)CCCCC1OC
InChIInChI=1S/C12H21NO2/c1-3-6-10(9-13)12(14)8-5-4-7-11(12)15-2/h10-11,14H,3-8H2,1-2H3
InChIKeyADZXOVCJTVSOSB-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.25
Rot. Bonds4

About 2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile

2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile (PubChem CID 106874794) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile.

Molecular Properties

Compound Name2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile
PubChem CID106874794
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile
SMILESCCCC(C#N)C1(O)CCCCC1OC
InChIInChI=1S/C12H21NO2/c1-3-6-10(9-13)12(14)8-5-4-7-11(12)15-2/h10-11,14H,3-8H2,1-2H3
InChIKeyADZXOVCJTVSOSB-UHFFFAOYSA-N
XLogP2.25
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile?
The IUPAC name of 2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile (CID 106874794) is 2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile.
What is the SMILES notation for 2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile?
The canonical SMILES for 2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile is CCCC(C#N)C1(O)CCCCC1OC.
What is the InChIKey of 2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile?
The InChIKey is ADZXOVCJTVSOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-6-10(9-13)12(14)8-5-4-7-11(12)15-2/h10-11,14H,3-8H2,1-2H3.
What are the key properties of 2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile?
2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile has a molecular weight of 211.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile is sourced from PubChem (CID 106874794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).