2-(2-carboxyethenyl)phenolate

C9H7O3- — CID 54690158

IUPAC2-(2-carboxyethenyl)phenolate
SMILESO=C(O)C=Cc1ccccc1[O-]
InChIInChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1
InChIKeyPMOWTIHVNWZYFI-UHFFFAOYSA-M
MW163.15 g/mol
LogP0.86
Rot. Bonds2

About 2-(2-carboxyethenyl)phenolate

2-(2-carboxyethenyl)phenolate (PubChem CID 54690158) has the molecular formula C9H7O3- and a molecular weight of 163.15 g/mol. Its IUPAC name is 2-(2-carboxyethenyl)phenolate.

Molecular Properties

Compound Name2-(2-carboxyethenyl)phenolate
PubChem CID54690158
Molecular FormulaC9H7O3-
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name2-(2-carboxyethenyl)phenolate
SMILESO=C(O)C=Cc1ccccc1[O-]
InChIInChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1
InChIKeyPMOWTIHVNWZYFI-UHFFFAOYSA-M
XLogP0.86
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-carboxyethenyl)phenolate 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 2-(2-carboxyethenyl)phenolate?
The IUPAC name of 2-(2-carboxyethenyl)phenolate (CID 54690158) is 2-(2-carboxyethenyl)phenolate.
What is the SMILES notation for 2-(2-carboxyethenyl)phenolate?
The canonical SMILES for 2-(2-carboxyethenyl)phenolate is O=C(O)C=Cc1ccccc1[O-].
What is the InChIKey of 2-(2-carboxyethenyl)phenolate?
The InChIKey is PMOWTIHVNWZYFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1.
What are the key properties of 2-(2-carboxyethenyl)phenolate?
2-(2-carboxyethenyl)phenolate has a molecular weight of 163.15 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethenyl)phenolate is sourced from PubChem (CID 54690158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).