2-oxalophenolate

C8H5O4- — CID 54690432

IUPAC2-oxalophenolate
SMILESO=C(O)C(=O)c1ccccc1[O-]
InChIInChI=1S/C8H6O4/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1
InChIKeyQQSFIAWCKMCGNN-UHFFFAOYSA-M
MW165.12 g/mol
LogP0.03
Rot. Bonds2

About 2-oxalophenolate

2-oxalophenolate (PubChem CID 54690432) has the molecular formula C8H5O4- and a molecular weight of 165.12 g/mol. Its IUPAC name is 2-oxalophenolate.

Molecular Properties

Compound Name2-oxalophenolate
PubChem CID54690432
Molecular FormulaC8H5O4-
Molecular Weight165.12 g/mol
Exact Mass165.02
IUPAC Name2-oxalophenolate
SMILESO=C(O)C(=O)c1ccccc1[O-]
InChIInChI=1S/C8H6O4/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1
InChIKeyQQSFIAWCKMCGNN-UHFFFAOYSA-M
XLogP0.03
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxalophenyl)-2-oxoacetic acid
CID 22610354
copper bis(2-carboxyphenolate)
CID 54683201
2-carboxyphenolate;gold(1+)
CID 54682314
dimagnesium;tetrakis(2-carboxyphenolate)
CID 158207180
potassium 2-carboxyphenolate
CID 23689489
dicalcium bis(2-carboxyphenolate)
CID 158572383
dilithium bis(2-carboxyphenolate)
CID 54690284
magnesium tris(2-carboxyphenolate)
CID 54714197
triazanium;tris(2-carboxyphenolate)
CID 172802459
magnesium bis(2-carboxyphenolate)
CID 54684589
2-carboxyphenolate;1,2-diphenylethane-1,2-dione
CID 54725784
2-carboxyphenolate carbonate
CID 54676053

Frequently Asked Questions

What is the IUPAC name of 2-oxalophenolate?
The IUPAC name of 2-oxalophenolate (CID 54690432) is 2-oxalophenolate.
What is the SMILES notation for 2-oxalophenolate?
The canonical SMILES for 2-oxalophenolate is O=C(O)C(=O)c1ccccc1[O-].
What is the InChIKey of 2-oxalophenolate?
The InChIKey is QQSFIAWCKMCGNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O4/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1.
What are the key properties of 2-oxalophenolate?
2-oxalophenolate has a molecular weight of 165.12 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxalophenolate is sourced from PubChem (CID 54690432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).