sodium 2-(4-methylphenyl)-2-oxoacetate

C9H7NaO3 — CID 23700954

IUPACsodium 2-(4-methylphenyl)-2-oxoacetate
SMILESCc1ccc(C(=O)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H8O3.Na/c1-6-2-4-7(5-3-6)8(10)9(11)12;/h2-5H,1H3,(H,11,12);/q;+1/p-1
InChIKeyWZFPQAMLRLHWCE-UHFFFAOYSA-M
MW186.14 g/mol
LogP-3.07
Rot. Bonds2

About sodium 2-(4-methylphenyl)-2-oxoacetate

sodium 2-(4-methylphenyl)-2-oxoacetate (PubChem CID 23700954) has the molecular formula C9H7NaO3 and a molecular weight of 186.14 g/mol. Its IUPAC name is sodium 2-(4-methylphenyl)-2-oxoacetate.

Molecular Properties

Compound Namesodium 2-(4-methylphenyl)-2-oxoacetate
PubChem CID23700954
Molecular FormulaC9H7NaO3
Molecular Weight186.14 g/mol
Exact Mass186.03
IUPAC Namesodium 2-(4-methylphenyl)-2-oxoacetate
SMILESCc1ccc(C(=O)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H8O3.Na/c1-6-2-4-7(5-3-6)8(10)9(11)12;/h2-5H,1H3,(H,11,12);/q;+1/p-1
InChIKeyWZFPQAMLRLHWCE-UHFFFAOYSA-M
XLogP-3.07
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.14
LogP ≤ 5-3.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-methylphenyl)-2-oxoacetate?
The IUPAC name of sodium 2-(4-methylphenyl)-2-oxoacetate (CID 23700954) is sodium 2-(4-methylphenyl)-2-oxoacetate.
What is the SMILES notation for sodium 2-(4-methylphenyl)-2-oxoacetate?
The canonical SMILES for sodium 2-(4-methylphenyl)-2-oxoacetate is Cc1ccc(C(=O)C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-methylphenyl)-2-oxoacetate?
The InChIKey is WZFPQAMLRLHWCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O3.Na/c1-6-2-4-7(5-3-6)8(10)9(11)12;/h2-5H,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-(4-methylphenyl)-2-oxoacetate?
sodium 2-(4-methylphenyl)-2-oxoacetate has a molecular weight of 186.14 g/mol, XLogP of -3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-methylphenyl)-2-oxoacetate is sourced from PubChem (CID 23700954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).