bis(3,4-dihydroxybenzoic acid);zirconium

C14H12O8Zr — CID 23558402

IUPACbis(3,4-dihydroxybenzoic acid);zirconium
SMILESO=C(O)c1ccc(O)c(O)c1.O=C(O)c1ccc(O)c(O)c1.[Zr]
InChIInChI=1S/2C7H6O4.Zr/c2*8-5-2-1-4(7(10)11)3-6(5)9;/h2*1-3,8-9H,(H,10,11);
InChIKeyFJEFGOXUSDMZIK-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.59
Rot. Bonds2

About bis(3,4-dihydroxybenzoic acid);zirconium

bis(3,4-dihydroxybenzoic acid);zirconium (PubChem CID 23558402) has the molecular formula C14H12O8Zr and a molecular weight of 399.47 g/mol. Its IUPAC name is bis(3,4-dihydroxybenzoic acid);zirconium.

Molecular Properties

Compound Namebis(3,4-dihydroxybenzoic acid);zirconium
PubChem CID23558402
Molecular FormulaC14H12O8Zr
Molecular Weight399.47 g/mol
Exact Mass397.96
IUPAC Namebis(3,4-dihydroxybenzoic acid);zirconium
SMILESO=C(O)c1ccc(O)c(O)c1.O=C(O)c1ccc(O)c(O)c1.[Zr]
InChIInChI=1S/2C7H6O4.Zr/c2*8-5-2-1-4(7(10)11)3-6(5)9;/h2*1-3,8-9H,(H,10,11);
InChIKeyFJEFGOXUSDMZIK-UHFFFAOYSA-N
XLogP1.59
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

benzene;3,4-dihydroxybenzoic acid
CID 175073097
3,4-dihydroxybenzoic acid;2,3-dihydroxybutanedioic acid
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3,4-dihydroxybenzoic acid;pyridine
CID 139080161
3-aminobenzene-1,2-diol;3,4-dihydroxybenzoic acid
CID 67235980
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
3-amino-4-hydroxybenzoic acid
CID 161134080
4-(4-aminophenoxy)benzene-1,2-diol;3,4-dihydroxybenzoic acid
CID 69010331
calcium bis(4-carboxy-2-hydroxyphenolate)
CID 68865132
3-hydroxy-4-methylbenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 160831829
3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 69114202
4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid
CID 107728087
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964

Frequently Asked Questions

What is the IUPAC name of bis(3,4-dihydroxybenzoic acid);zirconium?
The IUPAC name of bis(3,4-dihydroxybenzoic acid);zirconium (CID 23558402) is bis(3,4-dihydroxybenzoic acid);zirconium.
What is the SMILES notation for bis(3,4-dihydroxybenzoic acid);zirconium?
The canonical SMILES for bis(3,4-dihydroxybenzoic acid);zirconium is O=C(O)c1ccc(O)c(O)c1.O=C(O)c1ccc(O)c(O)c1.[Zr].
What is the InChIKey of bis(3,4-dihydroxybenzoic acid);zirconium?
The InChIKey is FJEFGOXUSDMZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O4.Zr/c2*8-5-2-1-4(7(10)11)3-6(5)9;/h2*1-3,8-9H,(H,10,11);.
What are the key properties of bis(3,4-dihydroxybenzoic acid);zirconium?
bis(3,4-dihydroxybenzoic acid);zirconium has a molecular weight of 399.47 g/mol, XLogP of 1.59, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-dihydroxybenzoic acid);zirconium is sourced from PubChem (CID 23558402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).