sodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate

C8H12NNaO2 — CID 140705986

IUPACsodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate
SMILESCCN1CCC/C(=C\[O-])C1=O.[Na+]
InChIInChI=1S/C8H13NO2.Na/c1-2-9-5-3-4-7(6-10)8(9)11;/h6,10H,2-5H2,1H3;/q;+1/p-1/b7-6+;
InChIKeyCRPXWUNZQAEFPC-UHDJGPCESA-M
MW177.18 g/mol
LogP-3.12
Rot. Bonds1

About sodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate

sodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate (PubChem CID 140705986) has the molecular formula C8H12NNaO2 and a molecular weight of 177.18 g/mol. Its IUPAC name is sodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate.

Molecular Properties

Compound Namesodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate
PubChem CID140705986
Molecular FormulaC8H12NNaO2
Molecular Weight177.18 g/mol
Exact Mass177.08
IUPAC Namesodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate
SMILESCCN1CCC/C(=C\[O-])C1=O.[Na+]
InChIInChI=1S/C8H13NO2.Na/c1-2-9-5-3-4-7(6-10)8(9)11;/h6,10H,2-5H2,1H3;/q;+1/p-1/b7-6+;
InChIKeyCRPXWUNZQAEFPC-UHDJGPCESA-M
XLogP-3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 5-3.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate?
The IUPAC name of sodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate (CID 140705986) is sodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate.
What is the SMILES notation for sodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate?
The canonical SMILES for sodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate is CCN1CCC/C(=C\[O-])C1=O.[Na+].
What is the InChIKey of sodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate?
The InChIKey is CRPXWUNZQAEFPC-UHDJGPCESA-M. The full InChI is InChI=1S/C8H13NO2.Na/c1-2-9-5-3-4-7(6-10)8(9)11;/h6,10H,2-5H2,1H3;/q;+1/p-1/b7-6+;.
What are the key properties of sodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate?
sodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate has a molecular weight of 177.18 g/mol, XLogP of -3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-(1-ethyl-2-oxopiperidin-3-ylidene)methanolate is sourced from PubChem (CID 140705986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).