3,5-dicarboxybenzene-1,2-diolate

C8H4O6-2 — CID 54746222

IUPAC3,5-dicarboxybenzene-1,2-diolate
SMILESO=C(O)c1cc([O-])c([O-])c(C(=O)O)c1
InChIInChI=1S/C8H6O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/p-2
InChIKeyFBOCZYIJDQZQFE-UHFFFAOYSA-L
MW196.11 g/mol
LogP-0.77
Rot. Bonds2

About 3,5-dicarboxybenzene-1,2-diolate

3,5-dicarboxybenzene-1,2-diolate (PubChem CID 54746222) has the molecular formula C8H4O6-2 and a molecular weight of 196.11 g/mol. Its IUPAC name is 3,5-dicarboxybenzene-1,2-diolate.

Molecular Properties

Compound Name3,5-dicarboxybenzene-1,2-diolate
PubChem CID54746222
Molecular FormulaC8H4O6-2
Molecular Weight196.11 g/mol
Exact Mass196.00
IUPAC Name3,5-dicarboxybenzene-1,2-diolate
SMILESO=C(O)c1cc([O-])c([O-])c(C(=O)O)c1
InChIInChI=1S/C8H6O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/p-2
InChIKeyFBOCZYIJDQZQFE-UHFFFAOYSA-L
XLogP-0.77
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.11
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 2,4-dicarboxyphenolate
CID 159837316
bismuth;5-carboxybenzene-1,2,3-triolate;molecular hydrogen;bis(3,4,5-trihydroxybenzoic acid)
CID 170844576
2-chlorobenzene-1,3,5-tricarboxylic acid
CID 70547954
tetrakis(4-carboxy-2,6-dihydroxyphenolate);tin(4+)
CID 175913194
bismuth 4-carboxy-2,6-dihydroxyphenolate
CID 54698176
trisodium;tris(4-carboxy-2,6-dihydroxyphenolate)
CID 139835133
calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid
CID 174724690
lithium 5-carboxy-2,3-dihydroxyphenolate
CID 102269214
hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+)
CID 173410095
2-(methylamino)benzene-1,3,5-tricarboxylic acid
CID 175012776
bismuth;copper;pentakis(4-carboxy-2,6-dihydroxyphenolate)
CID 175210164
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509

Frequently Asked Questions

What is the IUPAC name of 3,5-dicarboxybenzene-1,2-diolate?
The IUPAC name of 3,5-dicarboxybenzene-1,2-diolate (CID 54746222) is 3,5-dicarboxybenzene-1,2-diolate.
What is the SMILES notation for 3,5-dicarboxybenzene-1,2-diolate?
The canonical SMILES for 3,5-dicarboxybenzene-1,2-diolate is O=C(O)c1cc([O-])c([O-])c(C(=O)O)c1.
What is the InChIKey of 3,5-dicarboxybenzene-1,2-diolate?
The InChIKey is FBOCZYIJDQZQFE-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H6O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/p-2.
What are the key properties of 3,5-dicarboxybenzene-1,2-diolate?
3,5-dicarboxybenzene-1,2-diolate has a molecular weight of 196.11 g/mol, XLogP of -0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dicarboxybenzene-1,2-diolate is sourced from PubChem (CID 54746222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).