zinc;bis(6-carboxypyridine-2-carboxylate);trihydrate

C14H14N2O11Zn — CID 139057598

IUPACzinc;bis(6-carboxypyridine-2-carboxylate);trihydrate
SMILESO.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.[Zn+2]
InChIInChI=1S/2C7H5NO4.3H2O.Zn/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h2*1-3H,(H,9,10)(H,11,12);3*1H2;/q;;;;;+2/p-2
InChIKeyGONMOYAWQUNIDE-UHFFFAOYSA-L
MW451.66 g/mol
LogP-4.19
Rot. Bonds4

About zinc;bis(6-carboxypyridine-2-carboxylate);trihydrate

zinc;bis(6-carboxypyridine-2-carboxylate);trihydrate (PubChem CID 139057598) has the molecular formula C14H14N2O11Zn and a molecular weight of 451.66 g/mol. Its IUPAC name is zinc;bis(6-carboxypyridine-2-carboxylate);trihydrate.

Molecular Properties

Compound Namezinc;bis(6-carboxypyridine-2-carboxylate);trihydrate
PubChem CID139057598
Molecular FormulaC14H14N2O11Zn
Molecular Weight451.66 g/mol
Exact Mass449.99
IUPAC Namezinc;bis(6-carboxypyridine-2-carboxylate);trihydrate
SMILESO.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.[Zn+2]
InChIInChI=1S/2C7H5NO4.3H2O.Zn/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h2*1-3H,(H,9,10)(H,11,12);3*1H2;/q;;;;;+2/p-2
InChIKeyGONMOYAWQUNIDE-UHFFFAOYSA-L
XLogP-4.19
TPSA275.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 5-4.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,6-Pyridinedicarboxylic acid
CID 10367
6-Methylpyridine-2-carboxylic acid
CID 70282
6-[[2-[(6-Carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid
CID 58567052
2,2'-Bipyridine-6,6'-dicarboxylic Acid
CID 9959961
6-(Pyrrolidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558255
6,6'-(Azanediylbis(methylene))dipicolinic acid
CID 155126357
2,6-Pyridinedicarboxylic acid, 1-oxide
CID 85179
6-[[Carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 101447146
6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 164617954
6-[[[(1S)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 164628260
6-[(E)-2-phenylvinyl]pyridine-2-carboxylic acid
CID 13209521
2,6-Pyridinedicarboxylic acid, monosodium salt
CID 23690073

Frequently Asked Questions

What is the IUPAC name of zinc;bis(6-carboxypyridine-2-carboxylate);trihydrate?
The IUPAC name of zinc;bis(6-carboxypyridine-2-carboxylate);trihydrate (CID 139057598) is zinc;bis(6-carboxypyridine-2-carboxylate);trihydrate.
What is the SMILES notation for zinc;bis(6-carboxypyridine-2-carboxylate);trihydrate?
The canonical SMILES for zinc;bis(6-carboxypyridine-2-carboxylate);trihydrate is O.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.[Zn+2].
What is the InChIKey of zinc;bis(6-carboxypyridine-2-carboxylate);trihydrate?
The InChIKey is GONMOYAWQUNIDE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO4.3H2O.Zn/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h2*1-3H,(H,9,10)(H,11,12);3*1H2;/q;;;;;+2/p-2.
What are the key properties of zinc;bis(6-carboxypyridine-2-carboxylate);trihydrate?
zinc;bis(6-carboxypyridine-2-carboxylate);trihydrate has a molecular weight of 451.66 g/mol, XLogP of -4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(6-carboxypyridine-2-carboxylate);trihydrate is sourced from PubChem (CID 139057598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).