2-acetylpentanenitrile

C7H11NO — CID 22281314

IUPAC2-acetylpentanenitrile
SMILESCCCC(C#N)C(C)=O
InChIInChI=1S/C7H11NO/c1-3-4-7(5-8)6(2)9/h7H,3-4H2,1-2H3
InChIKeyHDBFGYFHJXUVFB-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.52
Rot. Bonds3

About 2-acetylpentanenitrile

2-acetylpentanenitrile (PubChem CID 22281314) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-acetylpentanenitrile.

Molecular Properties

Compound Name2-acetylpentanenitrile
PubChem CID22281314
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-acetylpentanenitrile
SMILESCCCC(C#N)C(C)=O
InChIInChI=1S/C7H11NO/c1-3-4-7(5-8)6(2)9/h7H,3-4H2,1-2H3
InChIKeyHDBFGYFHJXUVFB-UHFFFAOYSA-N
XLogP1.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetylpentanenitrile?
The IUPAC name of 2-acetylpentanenitrile (CID 22281314) is 2-acetylpentanenitrile.
What is the SMILES notation for 2-acetylpentanenitrile?
The canonical SMILES for 2-acetylpentanenitrile is CCCC(C#N)C(C)=O.
What is the InChIKey of 2-acetylpentanenitrile?
The InChIKey is HDBFGYFHJXUVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-4-7(5-8)6(2)9/h7H,3-4H2,1-2H3.
What are the key properties of 2-acetylpentanenitrile?
2-acetylpentanenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylpentanenitrile is sourced from PubChem (CID 22281314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).