3H-pyridin-1-ium-3,5-dicarboxylic acid

C7H6NO4+ — CID 57261306

IUPAC3H-pyridin-1-ium-3,5-dicarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)C=[N+]=C1
InChIInChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-4H,(H-,9,10,11,12)/p+1
InChIKeyIYRDGKQDIZJZMN-UHFFFAOYSA-O
MW168.13 g/mol
LogP-1.08
Rot. Bonds2

About 3H-pyridin-1-ium-3,5-dicarboxylic acid

3H-pyridin-1-ium-3,5-dicarboxylic acid (PubChem CID 57261306) has the molecular formula C7H6NO4+ and a molecular weight of 168.13 g/mol. Its IUPAC name is 3H-pyridin-1-ium-3,5-dicarboxylic acid.

Molecular Properties

Compound Name3H-pyridin-1-ium-3,5-dicarboxylic acid
PubChem CID57261306
Molecular FormulaC7H6NO4+
Molecular Weight168.13 g/mol
Exact Mass168.03
IUPAC Name3H-pyridin-1-ium-3,5-dicarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)C=[N+]=C1
InChIInChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-4H,(H-,9,10,11,12)/p+1
InChIKeyIYRDGKQDIZJZMN-UHFFFAOYSA-O
XLogP-1.08
TPSA88.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.13
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3H-pyridin-1-ium-3,5-dicarboxylic acid?
The IUPAC name of 3H-pyridin-1-ium-3,5-dicarboxylic acid (CID 57261306) is 3H-pyridin-1-ium-3,5-dicarboxylic acid.
What is the SMILES notation for 3H-pyridin-1-ium-3,5-dicarboxylic acid?
The canonical SMILES for 3H-pyridin-1-ium-3,5-dicarboxylic acid is O=C(O)C1=CC(C(=O)O)C=[N+]=C1.
What is the InChIKey of 3H-pyridin-1-ium-3,5-dicarboxylic acid?
The InChIKey is IYRDGKQDIZJZMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-4H,(H-,9,10,11,12)/p+1.
What are the key properties of 3H-pyridin-1-ium-3,5-dicarboxylic acid?
3H-pyridin-1-ium-3,5-dicarboxylic acid has a molecular weight of 168.13 g/mol, XLogP of -1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyridin-1-ium-3,5-dicarboxylic acid is sourced from PubChem (CID 57261306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).