sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate

C5H6ClNaO3 — CID 23697601

IUPACsodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)/C(Cl)=C/[O-].[Na+]
InChIInChI=1S/C5H7ClO3.Na/c1-2-9-5(8)4(6)3-7;/h3,7H,2H2,1H3;/q;+1/p-1/b4-3-;
InChIKeyMYIPVZBBKSDYBP-LNKPDPKZSA-M
MW172.54 g/mol
LogP-3.01
Rot. Bonds2

About sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate

sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate (PubChem CID 23697601) has the molecular formula C5H6ClNaO3 and a molecular weight of 172.54 g/mol. Its IUPAC name is sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate
PubChem CID23697601
Molecular FormulaC5H6ClNaO3
Molecular Weight172.54 g/mol
Exact Mass171.99
IUPAC Namesodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)/C(Cl)=C/[O-].[Na+]
InChIInChI=1S/C5H7ClO3.Na/c1-2-9-5(8)4(6)3-7;/h3,7H,2H2,1H3;/q;+1/p-1/b4-3-;
InChIKeyMYIPVZBBKSDYBP-LNKPDPKZSA-M
XLogP-3.01
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.54
LogP ≤ 5-3.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate 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 (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate (CID 23697601) is sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate is CCOC(=O)/C(Cl)=C/[O-].[Na+].
What is the InChIKey of sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate?
The InChIKey is MYIPVZBBKSDYBP-LNKPDPKZSA-M. The full InChI is InChI=1S/C5H7ClO3.Na/c1-2-9-5(8)4(6)3-7;/h3,7H,2H2,1H3;/q;+1/p-1/b4-3-;.
What are the key properties of sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate?
sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate has a molecular weight of 172.54 g/mol, XLogP of -3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 23697601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).