3,4-dihydroxyphthalic acid;nickel

C8H6NiO6 — CID 156700318

IUPAC3,4-dihydroxyphthalic acid;nickel
SMILESO=C(O)c1ccc(O)c(O)c1C(=O)O.[Ni]
InChIInChI=1S/C8H6O6.Ni/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14;/h1-2,9-10H,(H,11,12)(H,13,14);
InChIKeyRURUEBPHLRVOKF-UHFFFAOYSA-N
MW256.82 g/mol
LogP0.49
Rot. Bonds2

About 3,4-dihydroxyphthalic acid;nickel

3,4-dihydroxyphthalic acid;nickel (PubChem CID 156700318) has the molecular formula C8H6NiO6 and a molecular weight of 256.82 g/mol. Its IUPAC name is 3,4-dihydroxyphthalic acid;nickel.

Molecular Properties

Compound Name3,4-dihydroxyphthalic acid;nickel
PubChem CID156700318
Molecular FormulaC8H6NiO6
Molecular Weight256.82 g/mol
Exact Mass255.95
IUPAC Name3,4-dihydroxyphthalic acid;nickel
SMILESO=C(O)c1ccc(O)c(O)c1C(=O)O.[Ni]
InChIInChI=1S/C8H6O6.Ni/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14;/h1-2,9-10H,(H,11,12)(H,13,14);
InChIKeyRURUEBPHLRVOKF-UHFFFAOYSA-N
XLogP0.49
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.82
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

CID 174724694
CID 174724694
3,4-dihydroxyphthalic acid;naphthalene-1,2-diol
CID 70365447
5,6-dihydroxybenzene-1,2,4-tricarboxylic acid
CID 139947504
3-hydroxy-4-methylphthalic acid
CID 139814560
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
3,4-dihydroxy-2-methylbenzoic acid
CID 10442073
sodium;3-chloro-4-hydroxyphthalic acid;hydride
CID 173314092
2,5-dihydroxynaphthalene-1,6-dicarboxylic acid
CID 53421925
benzene-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173173883
sodium;2,3-dihydroxyterephthalic acid;hydride
CID 175464540
CID 67856266
CID 67856266
4,5,8-trihydroxynaphthalene-1-carboxylic acid
CID 139775362

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxyphthalic acid;nickel?
The IUPAC name of 3,4-dihydroxyphthalic acid;nickel (CID 156700318) is 3,4-dihydroxyphthalic acid;nickel.
What is the SMILES notation for 3,4-dihydroxyphthalic acid;nickel?
The canonical SMILES for 3,4-dihydroxyphthalic acid;nickel is O=C(O)c1ccc(O)c(O)c1C(=O)O.[Ni].
What is the InChIKey of 3,4-dihydroxyphthalic acid;nickel?
The InChIKey is RURUEBPHLRVOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O6.Ni/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14;/h1-2,9-10H,(H,11,12)(H,13,14);.
What are the key properties of 3,4-dihydroxyphthalic acid;nickel?
3,4-dihydroxyphthalic acid;nickel has a molecular weight of 256.82 g/mol, XLogP of 0.49, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxyphthalic acid;nickel is sourced from PubChem (CID 156700318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).