sodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate

C12H9NaO4 — CID 19169581

IUPACsodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate
SMILESCCOC(=O)[C-]1C(=O)c2ccccc2C1=O.[Na+]
InChIInChI=1S/C12H9O4.Na/c1-2-16-12(15)9-10(13)7-5-3-4-6-8(7)11(9)14;/h3-6H,2H2,1H3;/q-1;+1
InChIKeyZLQCEARDLKRSMZ-UHFFFAOYSA-N
MW240.19 g/mol
LogP-1.79
Rot. Bonds2

About sodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate

sodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate (PubChem CID 19169581) has the molecular formula C12H9NaO4 and a molecular weight of 240.19 g/mol. Its IUPAC name is sodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate.

Molecular Properties

Compound Namesodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate
PubChem CID19169581
Molecular FormulaC12H9NaO4
Molecular Weight240.19 g/mol
Exact Mass240.04
IUPAC Namesodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate
SMILESCCOC(=O)[C-]1C(=O)c2ccccc2C1=O.[Na+]
InChIInChI=1S/C12H9O4.Na/c1-2-16-12(15)9-10(13)7-5-3-4-6-8(7)11(9)14;/h3-6H,2H2,1H3;/q-1;+1
InChIKeyZLQCEARDLKRSMZ-UHFFFAOYSA-N
XLogP-1.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate?
The IUPAC name of sodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate (CID 19169581) is sodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate.
What is the SMILES notation for sodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate?
The canonical SMILES for sodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate is CCOC(=O)[C-]1C(=O)c2ccccc2C1=O.[Na+].
What is the InChIKey of sodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate?
The InChIKey is ZLQCEARDLKRSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9O4.Na/c1-2-16-12(15)9-10(13)7-5-3-4-6-8(7)11(9)14;/h3-6H,2H2,1H3;/q-1;+1.
What are the key properties of sodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate?
sodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate has a molecular weight of 240.19 g/mol, XLogP of -1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium ethyl 1,3-dioxoinden-2-ide-2-carboxylate is sourced from PubChem (CID 19169581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).