sodium benzene-2-ide-1,3-dicarboxylic acid

C8H5NaO4 — CID 21267614

IUPACsodium benzene-2-ide-1,3-dicarboxylic acid
SMILESO=C(O)c1[c-]c(C(=O)O)ccc1.[Na+]
InChIInChI=1S/C8H5O4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-3H,(H,9,10)(H,11,12);/q-1;+1
InChIKeyBHIVWXXHSGNNOL-UHFFFAOYSA-N
MW188.11 g/mol
LogP-2.11
Rot. Bonds2

About sodium benzene-2-ide-1,3-dicarboxylic acid

sodium benzene-2-ide-1,3-dicarboxylic acid (PubChem CID 21267614) has the molecular formula C8H5NaO4 and a molecular weight of 188.11 g/mol. Its IUPAC name is sodium benzene-2-ide-1,3-dicarboxylic acid.

Molecular Properties

Compound Namesodium benzene-2-ide-1,3-dicarboxylic acid
PubChem CID21267614
Molecular FormulaC8H5NaO4
Molecular Weight188.11 g/mol
Exact Mass188.01
IUPAC Namesodium benzene-2-ide-1,3-dicarboxylic acid
SMILESO=C(O)c1[c-]c(C(=O)O)ccc1.[Na+]
InChIInChI=1S/C8H5O4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-3H,(H,9,10)(H,11,12);/q-1;+1
InChIKeyBHIVWXXHSGNNOL-UHFFFAOYSA-N
XLogP-2.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.11
LogP ≤ 5-2.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 benzene-2-ide-1,3-dicarboxylic acid?
The IUPAC name of sodium benzene-2-ide-1,3-dicarboxylic acid (CID 21267614) is sodium benzene-2-ide-1,3-dicarboxylic acid.
What is the SMILES notation for sodium benzene-2-ide-1,3-dicarboxylic acid?
The canonical SMILES for sodium benzene-2-ide-1,3-dicarboxylic acid is O=C(O)c1[c-]c(C(=O)O)ccc1.[Na+].
What is the InChIKey of sodium benzene-2-ide-1,3-dicarboxylic acid?
The InChIKey is BHIVWXXHSGNNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5O4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-3H,(H,9,10)(H,11,12);/q-1;+1.
What are the key properties of sodium benzene-2-ide-1,3-dicarboxylic acid?
sodium benzene-2-ide-1,3-dicarboxylic acid has a molecular weight of 188.11 g/mol, XLogP of -2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium benzene-2-ide-1,3-dicarboxylic acid is sourced from PubChem (CID 21267614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).