2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile

C12H21NO2 — CID 103376423

IUPAC2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile
SMILESCC(C#N)(OCCCO)C1CCCCC1
InChIInChI=1S/C12H21NO2/c1-12(10-13,15-9-5-8-14)11-6-3-2-4-7-11/h11,14H,2-9H2,1H3
InChIKeyMBTJOLLLXTVKPE-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.25
Rot. Bonds5

About 2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile

2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile (PubChem CID 103376423) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile.

Molecular Properties

Compound Name2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile
PubChem CID103376423
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile
SMILESCC(C#N)(OCCCO)C1CCCCC1
InChIInChI=1S/C12H21NO2/c1-12(10-13,15-9-5-8-14)11-6-3-2-4-7-11/h11,14H,2-9H2,1H3
InChIKeyMBTJOLLLXTVKPE-UHFFFAOYSA-N
XLogP2.25
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile?
The IUPAC name of 2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile (CID 103376423) is 2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile.
What is the SMILES notation for 2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile?
The canonical SMILES for 2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile is CC(C#N)(OCCCO)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile?
The InChIKey is MBTJOLLLXTVKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(10-13,15-9-5-8-14)11-6-3-2-4-7-11/h11,14H,2-9H2,1H3.
What are the key properties of 2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile?
2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile has a molecular weight of 211.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(3-hydroxypropoxy)propanenitrile is sourced from PubChem (CID 103376423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).