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

C14H14N2NiO11 — CID 139064123

IUPACbis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate
SMILESO.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.[Ni+2]
InChIInChI=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
InChIKeyUEEKUBICRFTUAQ-UHFFFAOYSA-L
MW444.96 g/mol
LogP-4.19
Rot. Bonds4

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 Namebis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate
PubChem CID139064123
Molecular FormulaC14H14N2NiO11
Molecular Weight444.96 g/mol
Exact Mass444.00
IUPAC Namebis(6-carboxypyridine-2-carboxylate);nickel(2+);trihydrate
SMILESO.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.[Ni+2]
InChIInChI=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
InChIKeyUEEKUBICRFTUAQ-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 ≤ 500444.96
LogP ≤ 5-4.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,6-Pyridinedicarboxylic acid
CID 10367
2,2'-Bipyridine-6,6'-dicarboxylic Acid
CID 9959961
6,6'-(Azanediylbis(methylene))dipicolinic acid
CID 155126357
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
2,6-Pyridinedicarboxylic acid, monosodium salt
CID 23690073
6-Methylpyridine-2-carboxylic acid, hydrochloride hydrate
CID 16216922
[2,2':6',2''-Terpyridine]-6,6''-dicarboxylic acid
CID 22355148
(SP-4-1)-Bis(2-pyridinecarboxylato-|EN1,|EO2)copper
CID 24182871
6-[[4-[(6-Carboxypyridin-2-yl)methyl]-7-[3-(dimethylamino)propyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 171715925
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 129269229

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).