2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide

C13H11N3O5 — CID 139144662

IUPAC2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[nH+]cc1.O=C([O-])c1cccnc1C(=O)O
InChIInChI=1S/C7H5NO4.C6H6N2O/c9-6(10)4-2-1-3-8-5(4)7(11)12;7-6(9)5-1-3-8-4-2-5/h1-3H,(H,9,10)(H,11,12);1-4H,(H2,7,9)
InChIKeyMQKOZECYEJLCJT-UHFFFAOYSA-N
MW289.25 g/mol
LogP-1.26
Rot. Bonds3

About 2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide

2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide (PubChem CID 139144662) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide
PubChem CID139144662
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide
SMILESNC(=O)c1cc[nH+]cc1.O=C([O-])c1cccnc1C(=O)O
InChIInChI=1S/C7H5NO4.C6H6N2O/c9-6(10)4-2-1-3-8-5(4)7(11)12;7-6(9)5-1-3-8-4-2-5/h1-3H,(H,9,10)(H,11,12);1-4H,(H2,7,9)
InChIKeyMQKOZECYEJLCJT-UHFFFAOYSA-N
XLogP-1.26
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide?
The IUPAC name of 2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide (CID 139144662) is 2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide?
The canonical SMILES for 2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide is NC(=O)c1cc[nH+]cc1.O=C([O-])c1cccnc1C(=O)O.
What is the InChIKey of 2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide?
The InChIKey is MQKOZECYEJLCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C6H6N2O/c9-6(10)4-2-1-3-8-5(4)7(11)12;7-6(9)5-1-3-8-4-2-5/h1-3H,(H,9,10)(H,11,12);1-4H,(H2,7,9).
What are the key properties of 2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide?
2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide has a molecular weight of 289.25 g/mol, XLogP of -1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxypyridine-3-carboxylate;pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 139144662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).