2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide

C8H8N2O5 — CID 139060084

IUPAC2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[nH+]c1.O=C([O-])C(=O)O
InChIInChI=1S/C6H6N2O.C2H2O4/c7-6(9)5-2-1-3-8-4-5;3-1(4)2(5)6/h1-4H,(H2,7,9);(H,3,4)(H,5,6)
InChIKeyWYFWXYOEYGGTON-UHFFFAOYSA-N
MW212.16 g/mol
LogP-2.58
Rot. Bonds1

About 2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide

2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide (PubChem CID 139060084) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide
PubChem CID139060084
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide
SMILESNC(=O)c1ccc[nH+]c1.O=C([O-])C(=O)O
InChIInChI=1S/C6H6N2O.C2H2O4/c7-6(9)5-2-1-3-8-4-5;3-1(4)2(5)6/h1-4H,(H2,7,9);(H,3,4)(H,5,6)
InChIKeyWYFWXYOEYGGTON-UHFFFAOYSA-N
XLogP-2.58
TPSA134.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-2.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

pyridine-3-carboxamide;pyridin-1-ium-3-carboxamide;chloride;hydrate
CID 139196408
dipotassium;benzamide;carbonate
CID 159256468
CID 67738089
CID 67738089
benzamide;hydron
CID 68819060
benzamide;ethene
CID 143479548
[[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate
CID 135443993
11-hydroperoxy-1-pyridin-1-ium-3-ylundecan-1-one
CID 59423102
3-methyl-2-(pyridin-1-ium-3-carbonylamino)butanoic acid
CID 3988388
cobalt(3+) tribenzoate
CID 20537733
3-hydroxy-2-(pyridin-1-ium-3-carbonylamino)butanoic acid
CID 3431523
benzamide;dimethyltin
CID 174591280
benzamide;trifluoroborane
CID 158302663

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide?
The IUPAC name of 2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide (CID 139060084) is 2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide?
The canonical SMILES for 2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide is NC(=O)c1ccc[nH+]c1.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide?
The InChIKey is WYFWXYOEYGGTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O.C2H2O4/c7-6(9)5-2-1-3-8-4-5;3-1(4)2(5)6/h1-4H,(H2,7,9);(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide?
2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide has a molecular weight of 212.16 g/mol, XLogP of -2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 139060084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).