2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid

C21H11N3O10 — CID 57309166

IUPAC2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)OC(=O)c1cccnc1C(=O)OC(=O)c1cccnc1C(=O)O
InChIInChI=1S/C21H11N3O10/c25-16(26)10-4-1-8-23-14(10)20(31)34-19(30)12-6-3-9-24-15(12)21(32)33-18(29)11-5-2-7-22-13(11)17(27)28/h1-9H,(H,25,26)(H,27,28)
InChIKeyPMFMIYXSZWETLI-UHFFFAOYSA-N
MW465.33 g/mol
LogP1.26
Rot. Bonds6

About 2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid

2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid (PubChem CID 57309166) has the molecular formula C21H11N3O10 and a molecular weight of 465.33 g/mol. Its IUPAC name is 2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid
PubChem CID57309166
Molecular FormulaC21H11N3O10
Molecular Weight465.33 g/mol
Exact Mass465.04
IUPAC Name2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)OC(=O)c1cccnc1C(=O)OC(=O)c1cccnc1C(=O)O
InChIInChI=1S/C21H11N3O10/c25-16(26)10-4-1-8-23-14(10)20(31)34-19(30)12-6-3-9-24-15(12)21(32)33-18(29)11-5-2-7-22-13(11)17(27)28/h1-9H,(H,25,26)(H,27,28)
InChIKeyPMFMIYXSZWETLI-UHFFFAOYSA-N
XLogP1.26
TPSA200.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.33
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Quinolinic Acid
CID 1066
5-(Methoxycarbonyl)pyridine-2-carboxylic acid
CID 314992
Furo[3,4-b]pyridine-5,7-dione
CID 69688
Npc323084
CID 5460301
Dimethyl 2,5-pyridine dicarboxylate
CID 234911
2,3-Dimethyl 2,3-pyridinedicarboxylate
CID 69058
Diethyl 2,5-pyridinedicarboxylate
CID 254728
2-Methyl 2,3-pyridinedicarboxylate
CID 98626
2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester
CID 11745869
2,3-Pyridinedicarboxylic acid, 5-methyl-
CID 14425308
6-(Methoxycarbonyl)pyridine-3-carboxylic acid
CID 579631
5-(Ethoxycarbonyl)pyridine-2-carboxylic acid
CID 592087

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid (CID 57309166) is 2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid is O=C(O)c1cccnc1C(=O)OC(=O)c1cccnc1C(=O)OC(=O)c1cccnc1C(=O)O.
What is the InChIKey of 2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid?
The InChIKey is PMFMIYXSZWETLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N3O10/c25-16(26)10-4-1-8-23-14(10)20(31)34-19(30)12-6-3-9-24-15(12)21(32)33-18(29)11-5-2-7-22-13(11)17(27)28/h1-9H,(H,25,26)(H,27,28).
What are the key properties of 2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid?
2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid has a molecular weight of 465.33 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxypyridine-3-carbonyl)oxycarbonylpyridine-3-carbonyl]oxycarbonylpyridine-3-carboxylic acid is sourced from PubChem (CID 57309166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).