2-ethyl-5-oxopentanenitrile

C7H11NO — CID 88797008

IUPAC2-ethyl-5-oxopentanenitrile
SMILESCCC(C#N)CCC=O
InChIInChI=1S/C7H11NO/c1-2-7(6-8)4-3-5-9/h5,7H,2-4H2,1H3
InChIKeyWTGINLVUXQGYSA-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.52
Rot. Bonds4

About 2-ethyl-5-oxopentanenitrile

2-ethyl-5-oxopentanenitrile (PubChem CID 88797008) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-ethyl-5-oxopentanenitrile.

Molecular Properties

Compound Name2-ethyl-5-oxopentanenitrile
PubChem CID88797008
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-ethyl-5-oxopentanenitrile
SMILESCCC(C#N)CCC=O
InChIInChI=1S/C7H11NO/c1-2-7(6-8)4-3-5-9/h5,7H,2-4H2,1H3
InChIKeyWTGINLVUXQGYSA-UHFFFAOYSA-N
XLogP1.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-oxopentanenitrile?
The IUPAC name of 2-ethyl-5-oxopentanenitrile (CID 88797008) is 2-ethyl-5-oxopentanenitrile.
What is the SMILES notation for 2-ethyl-5-oxopentanenitrile?
The canonical SMILES for 2-ethyl-5-oxopentanenitrile is CCC(C#N)CCC=O.
What is the InChIKey of 2-ethyl-5-oxopentanenitrile?
The InChIKey is WTGINLVUXQGYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-2-7(6-8)4-3-5-9/h5,7H,2-4H2,1H3.
What are the key properties of 2-ethyl-5-oxopentanenitrile?
2-ethyl-5-oxopentanenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-oxopentanenitrile is sourced from PubChem (CID 88797008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).