4-carboxy-2-formylphenolate

C8H5O4- — CID 54710110

IUPAC4-carboxy-2-formylphenolate
SMILESO=Cc1cc(C(=O)O)ccc1[O-]
InChIInChI=1S/C8H6O4/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-4,10H,(H,11,12)/p-1
InChIKeyNXZBZWZORYEIJL-UHFFFAOYSA-M
MW165.12 g/mol
LogP0.27
Rot. Bonds2

About 4-carboxy-2-formylphenolate

4-carboxy-2-formylphenolate (PubChem CID 54710110) has the molecular formula C8H5O4- and a molecular weight of 165.12 g/mol. Its IUPAC name is 4-carboxy-2-formylphenolate.

Molecular Properties

Compound Name4-carboxy-2-formylphenolate
PubChem CID54710110
Molecular FormulaC8H5O4-
Molecular Weight165.12 g/mol
Exact Mass165.02
IUPAC Name4-carboxy-2-formylphenolate
SMILESO=Cc1cc(C(=O)O)ccc1[O-]
InChIInChI=1S/C8H6O4/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-4,10H,(H,11,12)/p-1
InChIKeyNXZBZWZORYEIJL-UHFFFAOYSA-M
XLogP0.27
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 ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 2,4-dicarboxyphenolate
CID 159837316
4-(diaminomethylideneamino)-3-formylbenzoic acid
CID 141046740
4-ethoxy-3-formylbenzoic acid
CID 40655849
4-(difluoromethoxy)-3-formylbenzoic acid
CID 126827729
calcium bis(4-carboxy-2-hydroxyphenolate)
CID 68865132
3-formyl-4-methylsulfonylbenzoic acid
CID 154331203
3-formyl-4-methoxybenzamide
CID 23141386
5-carboxy-2-iodophenolate
CID 54694279
2-bromo-5-carboxyphenolate
CID 54741926
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
3-formyl-1-benzofuran-5-carboxylic acid
CID 82404275
3-ethoxy-4-formylbenzoic acid
CID 21100742

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-2-formylphenolate?
The IUPAC name of 4-carboxy-2-formylphenolate (CID 54710110) is 4-carboxy-2-formylphenolate.
What is the SMILES notation for 4-carboxy-2-formylphenolate?
The canonical SMILES for 4-carboxy-2-formylphenolate is O=Cc1cc(C(=O)O)ccc1[O-].
What is the InChIKey of 4-carboxy-2-formylphenolate?
The InChIKey is NXZBZWZORYEIJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O4/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-4,10H,(H,11,12)/p-1.
What are the key properties of 4-carboxy-2-formylphenolate?
4-carboxy-2-formylphenolate has a molecular weight of 165.12 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-2-formylphenolate is sourced from PubChem (CID 54710110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).