bis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate

C21H9Ga2N3O12 — CID 155667927

IUPACbis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate
SMILESO=C1O[Ga](OC(=O)c2cccnc2C(=O)O[Ga]2OC(=O)c3cccnc3C(=O)O2)OC(=O)c2ncccc21
InChIInChI=1S/3C7H5NO4.2Ga/c3*9-6(10)4-2-1-3-8-5(4)7(11)12;;/h3*1-3H,(H,9,10)(H,11,12);;/q;;;2*+3/p-6
InChIKeyVTOQZENQEQJYFO-UHFFFAOYSA-H
MW634.76 g/mol
LogP0.21
Rot. Bonds4

About bis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate

bis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate (PubChem CID 155667927) has the molecular formula C21H9Ga2N3O12 and a molecular weight of 634.76 g/mol. Its IUPAC name is bis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate
PubChem CID155667927
Molecular FormulaC21H9Ga2N3O12
Molecular Weight634.76 g/mol
Exact Mass632.87
IUPAC Namebis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate
SMILESO=C1O[Ga](OC(=O)c2cccnc2C(=O)O[Ga]2OC(=O)c3cccnc3C(=O)O2)OC(=O)c2ncccc21
InChIInChI=1S/3C7H5NO4.2Ga/c3*9-6(10)4-2-1-3-8-5(4)7(11)12;;/h3*1-3H,(H,9,10)(H,11,12);;/q;;;2*+3/p-6
InChIKeyVTOQZENQEQJYFO-UHFFFAOYSA-H
XLogP0.21
TPSA196.47 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Related Compounds

Quinolinic Acid
CID 1066
Chromium(III) picolinate
CID 151932
Niacin aluminum
CID 16098
Chromium nicotinate
CID 9909912
Npc323084
CID 5460301
2,3-Dimethyl 2,3-pyridinedicarboxylate
CID 69058
Chromium picolinate monohydrate
CID 22833491
Hydrogen pyridine-2,3-dicarboxylate
CID 16755641
Nicotinic acid, praseodymium(3+) salt
CID 27884
Neodymium, tris(nicotinato)-
CID 27903
2,3-pyridinedicarboxylic acid, strontium salt
CID 3071118
Ferric picolinate
CID 11247217

Frequently Asked Questions

What is the IUPAC name of bis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate?
The IUPAC name of bis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate (CID 155667927) is bis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate.
What is the SMILES notation for bis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate?
The canonical SMILES for bis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate is O=C1O[Ga](OC(=O)c2cccnc2C(=O)O[Ga]2OC(=O)c3cccnc3C(=O)O2)OC(=O)c2ncccc21.
What is the InChIKey of bis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate?
The InChIKey is VTOQZENQEQJYFO-UHFFFAOYSA-H. The full InChI is InChI=1S/3C7H5NO4.2Ga/c3*9-6(10)4-2-1-3-8-5(4)7(11)12;;/h3*1-3H,(H,9,10)(H,11,12);;/q;;;2*+3/p-6.
What are the key properties of bis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate?
bis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate has a molecular weight of 634.76 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,9-dioxo-[1,3,2]dioxagallepino[5,6-b]pyridin-7-yl) pyridine-2,3-dicarboxylate is sourced from PubChem (CID 155667927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).