2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile

C11H17NO2 — CID 65155322

IUPAC2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile
SMILESCCC(C#N)C(=O)CCC1CCCO1
InChIInChI=1S/C11H17NO2/c1-2-9(8-12)11(13)6-5-10-4-3-7-14-10/h9-10H,2-7H2,1H3
InChIKeyOGOZCYOHWRNANY-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.06
Rot. Bonds5

About 2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile

2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile (PubChem CID 65155322) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile
PubChem CID65155322
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile
SMILESCCC(C#N)C(=O)CCC1CCCO1
InChIInChI=1S/C11H17NO2/c1-2-9(8-12)11(13)6-5-10-4-3-7-14-10/h9-10H,2-7H2,1H3
InChIKeyOGOZCYOHWRNANY-UHFFFAOYSA-N
XLogP2.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile?
The IUPAC name of 2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile (CID 65155322) is 2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile.
What is the SMILES notation for 2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile?
The canonical SMILES for 2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile is CCC(C#N)C(=O)CCC1CCCO1.
What is the InChIKey of 2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile?
The InChIKey is OGOZCYOHWRNANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-9(8-12)11(13)6-5-10-4-3-7-14-10/h9-10H,2-7H2,1H3.
What are the key properties of 2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile?
2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile has a molecular weight of 195.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-oxo-5-(oxolan-2-yl)pentanenitrile is sourced from PubChem (CID 65155322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).