Bis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate

C₁₄H₁₄N₂NiO₁₁ — CID 139064123

About Bis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate

Bis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate (PubChem CID 139064123) has the molecular formula C₁₄H₁₄N₂NiO₁₁ and a molecular weight of 444.96 g/mol. Its IUPAC name is bis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate.

Molecular Properties

• Compound Name: Bis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate
• PubChem CID: 139064123
• Molecular Formula: C₁₄H₁₄N₂NiO₁₁
• Molecular Weight: 444.96 g/mol
• Exact Mass: 444.00
• IUPAC Name: bis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate
• SMILES: O.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.[Ni+2]
• InChI: InChI=1S/2C7H5NO4.Ni.3H2O/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
• InChIKey: UEEKUBICRFTUAQ-UHFFFAOYSA-L
• XLogP: -4.19
• TPSA: 275.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.96
LogP ≤ 5	-4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Bis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate?

The IUPAC name of Bis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate (CID 139064123) is bis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate.

What is the SMILES notation for Bis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate?

The canonical SMILES for Bis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate is O.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.[Ni+2].

What is the InChIKey of Bis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate?

The InChIKey is UEEKUBICRFTUAQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO4.Ni.3H2O/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 Bis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate?

Bis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate has a molecular weight of 444.96 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 Bis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate is sourced from PubChem (CID 139064123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139064123 — identifiers, structure, computed properties (public domain)

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