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

C14H8N2O7 — CID 21114950

IUPAC2-(3-carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)OC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C14H8N2O7/c17-11(18)7-3-1-5-15-9(7)13(21)23-14(22)10-8(12(19)20)4-2-6-16-10/h1-6H,(H,17,18)(H,19,20)
InChIKeySOQFBPFFSINNSL-UHFFFAOYSA-N
MW316.23 g/mol
LogP0.87
Rot. Bonds4

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

2-(3-carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carboxylic acid (PubChem CID 21114950) has the molecular formula C14H8N2O7 and a molecular weight of 316.23 g/mol. Its IUPAC name is 2-(3-carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carboxylic acid
PubChem CID21114950
Molecular FormulaC14H8N2O7
Molecular Weight316.23 g/mol
Exact Mass316.03
IUPAC Name2-(3-carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)OC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C14H8N2O7/c17-11(18)7-3-1-5-15-9(7)13(21)23-14(22)10-8(12(19)20)4-2-6-16-10/h1-6H,(H,17,18)(H,19,20)
InChIKeySOQFBPFFSINNSL-UHFFFAOYSA-N
XLogP0.87
TPSA143.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carboxylic acid?
The IUPAC name of 2-(3-carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carboxylic acid (CID 21114950) is 2-(3-carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carboxylic acid is O=C(O)c1cccnc1C(=O)OC(=O)c1ncccc1C(=O)O.
What is the InChIKey of 2-(3-carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carboxylic acid?
The InChIKey is SOQFBPFFSINNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O7/c17-11(18)7-3-1-5-15-9(7)13(21)23-14(22)10-8(12(19)20)4-2-6-16-10/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 2-(3-carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carboxylic acid?
2-(3-carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carboxylic acid has a molecular weight of 316.23 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxypyridine-2-carbonyl)oxycarbonylpyridine-3-carboxylic acid is sourced from PubChem (CID 21114950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).