1-oxidopyridin-1-ium-3-carboxylic acid

C6H5NO3 — CID 16976

IUPAC1-oxidopyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[n+]([O-])c1
InChIInChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)
InChIKeyFJCFFCXMEXZEIM-UHFFFAOYSA-N
MW139.11 g/mol
LogP0.02
Rot. Bonds1

About 1-oxidopyridin-1-ium-3-carboxylic acid

1-oxidopyridin-1-ium-3-carboxylic acid (PubChem CID 16976) has the molecular formula C6H5NO3 and a molecular weight of 139.11 g/mol. Its IUPAC name is 1-oxidopyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-oxidopyridin-1-ium-3-carboxylic acid
PubChem CID16976
Molecular FormulaC6H5NO3
Molecular Weight139.11 g/mol
Exact Mass139.03
IUPAC Name1-oxidopyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[n+]([O-])c1
InChIInChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)
InChIKeyFJCFFCXMEXZEIM-UHFFFAOYSA-N
XLogP0.02
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Nicotinic Acid
CID 938
Quinolinic Acid
CID 1066
Trigonelline
CID 5570
Methyl Nicotinate
CID 7151
6-Chloronicotinic acid
CID 79222
Isonicotinic Acid
CID 5922
Ethyl Nicotinate
CID 69188
2,5-Pyridinedicarboxylic acid
CID 7493
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
2-Chloronicotinic acid
CID 76258
Hexyl nicotinate
CID 90202
2-Aminonicotinic acid
CID 72930

Frequently Asked Questions

What is the IUPAC name of 1-oxidopyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-oxidopyridin-1-ium-3-carboxylic acid (CID 16976) is 1-oxidopyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-oxidopyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-oxidopyridin-1-ium-3-carboxylic acid is O=C(O)c1ccc[n+]([O-])c1.
What is the InChIKey of 1-oxidopyridin-1-ium-3-carboxylic acid?
The InChIKey is FJCFFCXMEXZEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9).
What are the key properties of 1-oxidopyridin-1-ium-3-carboxylic acid?
1-oxidopyridin-1-ium-3-carboxylic acid has a molecular weight of 139.11 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxidopyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 16976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).