4-oxopiperidine-3-carbonitrile;hydrochloride

C6H9ClN2O — CID 56965777

IUPAC4-oxopiperidine-3-carbonitrile;hydrochloride
SMILESCl.N#CC1CNCCC1=O
InChIInChI=1S/C6H8N2O.ClH/c7-3-5-4-8-2-1-6(5)9;/h5,8H,1-2,4H2;1H
InChIKeyFVYQXGXHUIVIRE-UHFFFAOYSA-N
MW160.60 g/mol
LogP0.11
Rot. Bonds

About 4-oxopiperidine-3-carbonitrile;hydrochloride

4-oxopiperidine-3-carbonitrile;hydrochloride (PubChem CID 56965777) has the molecular formula C6H9ClN2O and a molecular weight of 160.60 g/mol. Its IUPAC name is 4-oxopiperidine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-oxopiperidine-3-carbonitrile;hydrochloride
PubChem CID56965777
Molecular FormulaC6H9ClN2O
Molecular Weight160.60 g/mol
Exact Mass160.04
IUPAC Name4-oxopiperidine-3-carbonitrile;hydrochloride
SMILESCl.N#CC1CNCCC1=O
InChIInChI=1S/C6H8N2O.ClH/c7-3-5-4-8-2-1-6(5)9;/h5,8H,1-2,4H2;1H
InChIKeyFVYQXGXHUIVIRE-UHFFFAOYSA-N
XLogP0.11
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 50.11
H-Bond Donors ≤ 51
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 4-oxopiperidine-3-carbonitrile;hydrochloride?
The IUPAC name of 4-oxopiperidine-3-carbonitrile;hydrochloride (CID 56965777) is 4-oxopiperidine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 4-oxopiperidine-3-carbonitrile;hydrochloride?
The canonical SMILES for 4-oxopiperidine-3-carbonitrile;hydrochloride is Cl.N#CC1CNCCC1=O.
What is the InChIKey of 4-oxopiperidine-3-carbonitrile;hydrochloride?
The InChIKey is FVYQXGXHUIVIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O.ClH/c7-3-5-4-8-2-1-6(5)9;/h5,8H,1-2,4H2;1H.
What are the key properties of 4-oxopiperidine-3-carbonitrile;hydrochloride?
4-oxopiperidine-3-carbonitrile;hydrochloride has a molecular weight of 160.60 g/mol, XLogP of 0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopiperidine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 56965777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).