sodium 2-(3,4-dimethylphenyl)-2-oxoacetate

C10H9NaO3 — CID 23664290

IUPACsodium 2-(3,4-dimethylphenyl)-2-oxoacetate
SMILESCc1ccc(C(=O)C(=O)[O-])cc1C.[Na+]
InChIInChI=1S/C10H10O3.Na/c1-6-3-4-8(5-7(6)2)9(11)10(12)13;/h3-5H,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyNONMFFAJXFTYER-UHFFFAOYSA-M
MW200.17 g/mol
LogP-2.76
Rot. Bonds2

About sodium 2-(3,4-dimethylphenyl)-2-oxoacetate

sodium 2-(3,4-dimethylphenyl)-2-oxoacetate (PubChem CID 23664290) has the molecular formula C10H9NaO3 and a molecular weight of 200.17 g/mol. Its IUPAC name is sodium 2-(3,4-dimethylphenyl)-2-oxoacetate.

Molecular Properties

Compound Namesodium 2-(3,4-dimethylphenyl)-2-oxoacetate
PubChem CID23664290
Molecular FormulaC10H9NaO3
Molecular Weight200.17 g/mol
Exact Mass200.04
IUPAC Namesodium 2-(3,4-dimethylphenyl)-2-oxoacetate
SMILESCc1ccc(C(=O)C(=O)[O-])cc1C.[Na+]
InChIInChI=1S/C10H10O3.Na/c1-6-3-4-8(5-7(6)2)9(11)10(12)13;/h3-5H,1-2H3,(H,12,13);/q;+1/p-1
InChIKeyNONMFFAJXFTYER-UHFFFAOYSA-M
XLogP-2.76
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.17
LogP ≤ 5-2.76
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-(3,4-dimethylphenyl)-2-oxoacetate?
The IUPAC name of sodium 2-(3,4-dimethylphenyl)-2-oxoacetate (CID 23664290) is sodium 2-(3,4-dimethylphenyl)-2-oxoacetate.
What is the SMILES notation for sodium 2-(3,4-dimethylphenyl)-2-oxoacetate?
The canonical SMILES for sodium 2-(3,4-dimethylphenyl)-2-oxoacetate is Cc1ccc(C(=O)C(=O)[O-])cc1C.[Na+].
What is the InChIKey of sodium 2-(3,4-dimethylphenyl)-2-oxoacetate?
The InChIKey is NONMFFAJXFTYER-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O3.Na/c1-6-3-4-8(5-7(6)2)9(11)10(12)13;/h3-5H,1-2H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(3,4-dimethylphenyl)-2-oxoacetate?
sodium 2-(3,4-dimethylphenyl)-2-oxoacetate has a molecular weight of 200.17 g/mol, XLogP of -2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3,4-dimethylphenyl)-2-oxoacetate is sourced from PubChem (CID 23664290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).