4-(3-oxopiperidin-1-yl)butanenitrile

C9H14N2O — CID 53404164

IUPAC4-(3-oxopiperidin-1-yl)butanenitrile
SMILESN#CCCCN1CCCC(=O)C1
InChIInChI=1S/C9H14N2O/c10-5-1-2-6-11-7-3-4-9(12)8-11/h1-4,6-8H2
InChIKeyXDPFKWAUFYBMMO-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.96
Rot. Bonds3

About 4-(3-oxopiperidin-1-yl)butanenitrile

4-(3-oxopiperidin-1-yl)butanenitrile (PubChem CID 53404164) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-(3-oxopiperidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(3-oxopiperidin-1-yl)butanenitrile
PubChem CID53404164
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name4-(3-oxopiperidin-1-yl)butanenitrile
SMILESN#CCCCN1CCCC(=O)C1
InChIInChI=1S/C9H14N2O/c10-5-1-2-6-11-7-3-4-9(12)8-11/h1-4,6-8H2
InChIKeyXDPFKWAUFYBMMO-UHFFFAOYSA-N
XLogP0.96
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.96
H-Bond Donors ≤ 50
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 4-(3-oxopiperidin-1-yl)butanenitrile?
The IUPAC name of 4-(3-oxopiperidin-1-yl)butanenitrile (CID 53404164) is 4-(3-oxopiperidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(3-oxopiperidin-1-yl)butanenitrile?
The canonical SMILES for 4-(3-oxopiperidin-1-yl)butanenitrile is N#CCCCN1CCCC(=O)C1.
What is the InChIKey of 4-(3-oxopiperidin-1-yl)butanenitrile?
The InChIKey is XDPFKWAUFYBMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c10-5-1-2-6-11-7-3-4-9(12)8-11/h1-4,6-8H2.
What are the key properties of 4-(3-oxopiperidin-1-yl)butanenitrile?
4-(3-oxopiperidin-1-yl)butanenitrile has a molecular weight of 166.22 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxopiperidin-1-yl)butanenitrile is sourced from PubChem (CID 53404164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).