sodium 2-methylidene-3-oxocyclopentane-1-carboxylate

C7H7NaO3 — CID 23667260

IUPACsodium 2-methylidene-3-oxocyclopentane-1-carboxylate
SMILESC=C1C(=O)CCC1C(=O)[O-].[Na+]
InChIInChI=1S/C7H8O3.Na/c1-4-5(7(9)10)2-3-6(4)8;/h5H,1-3H2,(H,9,10);/q;+1/p-1
InChIKeyNNMFPNTZRUUSQZ-UHFFFAOYSA-M
MW162.12 g/mol
LogP-3.72
Rot. Bonds1

About sodium 2-methylidene-3-oxocyclopentane-1-carboxylate

sodium 2-methylidene-3-oxocyclopentane-1-carboxylate (PubChem CID 23667260) has the molecular formula C7H7NaO3 and a molecular weight of 162.12 g/mol. Its IUPAC name is sodium 2-methylidene-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namesodium 2-methylidene-3-oxocyclopentane-1-carboxylate
PubChem CID23667260
Molecular FormulaC7H7NaO3
Molecular Weight162.12 g/mol
Exact Mass162.03
IUPAC Namesodium 2-methylidene-3-oxocyclopentane-1-carboxylate
SMILESC=C1C(=O)CCC1C(=O)[O-].[Na+]
InChIInChI=1S/C7H8O3.Na/c1-4-5(7(9)10)2-3-6(4)8;/h5H,1-3H2,(H,9,10);/q;+1/p-1
InChIKeyNNMFPNTZRUUSQZ-UHFFFAOYSA-M
XLogP-3.72
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.12
LogP ≤ 5-3.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium 2-methylidene-3-oxocyclopentane-1-carboxylate 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 2-methylidene-3-oxocyclopentane-1-carboxylate?
The IUPAC name of sodium 2-methylidene-3-oxocyclopentane-1-carboxylate (CID 23667260) is sodium 2-methylidene-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for sodium 2-methylidene-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for sodium 2-methylidene-3-oxocyclopentane-1-carboxylate is C=C1C(=O)CCC1C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methylidene-3-oxocyclopentane-1-carboxylate?
The InChIKey is NNMFPNTZRUUSQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3.Na/c1-4-5(7(9)10)2-3-6(4)8;/h5H,1-3H2,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 2-methylidene-3-oxocyclopentane-1-carboxylate?
sodium 2-methylidene-3-oxocyclopentane-1-carboxylate has a molecular weight of 162.12 g/mol, XLogP of -3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methylidene-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 23667260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).