2-ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile

C10H15NO2 — CID 65155323

IUPAC2-ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile
SMILESCCC(C#N)C(=O)CC1CCCO1
InChIInChI=1S/C10H15NO2/c1-2-8(7-11)10(12)6-9-4-3-5-13-9/h8-9H,2-6H2,1H3
InChIKeyCVLNANVUCHQXIR-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.67
Rot. Bonds4

About 2-ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile

2-ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile (PubChem CID 65155323) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile.

Molecular Properties

Compound Name2-ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile
PubChem CID65155323
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name2-ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile
SMILESCCC(C#N)C(=O)CC1CCCO1
InChIInChI=1S/C10H15NO2/c1-2-8(7-11)10(12)6-9-4-3-5-13-9/h8-9H,2-6H2,1H3
InChIKeyCVLNANVUCHQXIR-UHFFFAOYSA-N
XLogP1.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.67
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-4-(oxolan-2-yl)butanenitrile?
The IUPAC name of 2-ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile (CID 65155323) is 2-ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile.
What is the SMILES notation for 2-ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile?
The canonical SMILES for 2-ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile is CCC(C#N)C(=O)CC1CCCO1.
What is the InChIKey of 2-ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile?
The InChIKey is CVLNANVUCHQXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-8(7-11)10(12)6-9-4-3-5-13-9/h8-9H,2-6H2,1H3.
What are the key properties of 2-ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile?
2-ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile has a molecular weight of 181.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-oxo-4-(oxolan-2-yl)butanenitrile is sourced from PubChem (CID 65155323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).