3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile

C11H19NO2 — CID 103376406

IUPAC3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile
SMILESCC(C#N)(CC1CCC1)OCCCO
InChIInChI=1S/C11H19NO2/c1-11(9-12,14-7-3-6-13)8-10-4-2-5-10/h10,13H,2-8H2,1H3
InChIKeyRGVZWRVNHGMYOE-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.86
Rot. Bonds6

About 3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile

3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile (PubChem CID 103376406) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile
PubChem CID103376406
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile
SMILESCC(C#N)(CC1CCC1)OCCCO
InChIInChI=1S/C11H19NO2/c1-11(9-12,14-7-3-6-13)8-10-4-2-5-10/h10,13H,2-8H2,1H3
InChIKeyRGVZWRVNHGMYOE-UHFFFAOYSA-N
XLogP1.86
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.86
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 3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile?
The IUPAC name of 3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile (CID 103376406) is 3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile.
What is the SMILES notation for 3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile?
The canonical SMILES for 3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile is CC(C#N)(CC1CCC1)OCCCO.
What is the InChIKey of 3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile?
The InChIKey is RGVZWRVNHGMYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-11(9-12,14-7-3-6-13)8-10-4-2-5-10/h10,13H,2-8H2,1H3.
What are the key properties of 3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile?
3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile has a molecular weight of 197.28 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-(3-hydroxypropoxy)-2-methylpropanenitrile is sourced from PubChem (CID 103376406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).