2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid

C39H24N6O18 — CID 157443899

IUPAC2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)c(C(=O)O)cn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1cnc(-c2cc(C(=O)O)c(C(=O)O)cn2)cc1C(=O)O
InChIInChI=1S/C14H8N2O8.C13H8N2O6.C12H8N2O4/c17-11(18)5-1-9(15-3-7(5)13(21)22)10-2-6(12(19)20)8(4-16-10)14(23)24;16-11(17)6-1-2-14-9(3-6)10-4-7(12(18)19)8(5-15-10)13(20)21;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10/h1-4H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-5H,(H,16,17)(H,18,19)(H,20,21);1-6H,(H,15,16)(H,17,18)
InChIKeyBRZOFJMHSPGQTD-UHFFFAOYSA-N
MW864.64 g/mol
LogP3.71
Rot. Bonds12

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid (PubChem CID 157443899) has the molecular formula C39H24N6O18 and a molecular weight of 864.64 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid
PubChem CID157443899
Molecular FormulaC39H24N6O18
Molecular Weight864.64 g/mol
Exact Mass864.11
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)c(C(=O)O)cn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1cnc(-c2cc(C(=O)O)c(C(=O)O)cn2)cc1C(=O)O
InChIInChI=1S/C14H8N2O8.C13H8N2O6.C12H8N2O4/c17-11(18)5-1-9(15-3-7(5)13(21)22)10-2-6(12(19)20)8(4-16-10)14(23)24;16-11(17)6-1-2-14-9(3-6)10-4-7(12(18)19)8(5-15-10)13(20)21;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10/h1-4H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-5H,(H,16,17)(H,18,19)(H,20,21);1-6H,(H,15,16)(H,17,18)
InChIKeyBRZOFJMHSPGQTD-UHFFFAOYSA-N
XLogP3.71
TPSA413.04 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.64
LogP ≤ 53.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid with MolForge

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Related Compounds

(2,2'-Bipyridine)-5,5'-dicarboxylic acid
CID 192744
2,2'-Bipyridine-3,3'-dicarboxylic Acid
CID 681885
2,2'-Bipyridine-4-Carboxylic Acid
CID 9942424
(2,2'-Bipyridine)-5-carboxylic acid
CID 192752
2,2'-Bipyridine-4,5'-dicarboxylic acid
CID 60018837
2,2'-Bipyridine-4,4'-dicarboxylic acid
CID 688094
2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749
Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 10985370
[2,4'-Bipyridine]-5-carboxylic acid
CID 22709453
2-{[2-(2-Pyridin-2-ylethyl)piperidin-1-yl]methyl}nicotinic acid
CID 50974217
3-pyridin-3-yl-7-(pyridin-2-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 97463662
3-pyridin-3-yl-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 97463663

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid (CID 157443899) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)c(C(=O)O)cn2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C(O)c1cnc(-c2cc(C(=O)O)c(C(=O)O)cn2)cc1C(=O)O.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid?
The InChIKey is BRZOFJMHSPGQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O8.C13H8N2O6.C12H8N2O4/c17-11(18)5-1-9(15-3-7(5)13(21)22)10-2-6(12(19)20)8(4-16-10)14(23)24;16-11(17)6-1-2-14-9(3-6)10-4-7(12(18)19)8(5-15-10)13(20)21;15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10/h1-4H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-5H,(H,16,17)(H,18,19)(H,20,21);1-6H,(H,15,16)(H,17,18).
What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid?
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid has a molecular weight of 864.64 g/mol, XLogP of 3.71, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid;6-(4,5-dicarboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid is sourced from PubChem (CID 157443899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).