3,5-dicarboxybenzoate

C9H5O6- — CID 5460728

IUPAC3,5-dicarboxybenzoate
SMILESO=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-1
InChIKeyQMKYBPDZANOJGF-UHFFFAOYSA-M
MW209.13 g/mol
LogP-0.55
Rot. Bonds3

About 3,5-dicarboxybenzoate

3,5-dicarboxybenzoate (PubChem CID 5460728) has the molecular formula C9H5O6- and a molecular weight of 209.13 g/mol. Its IUPAC name is 3,5-dicarboxybenzoate.

Molecular Properties

Compound Name3,5-dicarboxybenzoate
PubChem CID5460728
Molecular FormulaC9H5O6-
Molecular Weight209.13 g/mol
Exact Mass209.01
IUPAC Name3,5-dicarboxybenzoate
SMILESO=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-1
InChIKeyQMKYBPDZANOJGF-UHFFFAOYSA-M
XLogP-0.55
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,5-dicarboxybenzoate?
The IUPAC name of 3,5-dicarboxybenzoate (CID 5460728) is 3,5-dicarboxybenzoate.
What is the SMILES notation for 3,5-dicarboxybenzoate?
The canonical SMILES for 3,5-dicarboxybenzoate is O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 3,5-dicarboxybenzoate?
The InChIKey is QMKYBPDZANOJGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-1.
What are the key properties of 3,5-dicarboxybenzoate?
3,5-dicarboxybenzoate has a molecular weight of 209.13 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dicarboxybenzoate is sourced from PubChem (CID 5460728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).