5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid

C8H8N5O2+ — CID 123588296

IUPAC5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid
SMILESC[n+]1ccc(C2(C(=O)O)N=NN=N2)cc1
InChIInChI=1S/C8H7N5O2/c1-13-4-2-6(3-5-13)8(7(14)15)9-11-12-10-8/h2-5H,1H3/p+1
InChIKeyUBTIROJEXQTEFD-UHFFFAOYSA-O
MW206.19 g/mol
LogP0.58
Rot. Bonds2

About 5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid

5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid (PubChem CID 123588296) has the molecular formula C8H8N5O2+ and a molecular weight of 206.19 g/mol. Its IUPAC name is 5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid.

Molecular Properties

Compound Name5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid
PubChem CID123588296
Molecular FormulaC8H8N5O2+
Molecular Weight206.19 g/mol
Exact Mass206.07
IUPAC Name5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid
SMILESC[n+]1ccc(C2(C(=O)O)N=NN=N2)cc1
InChIInChI=1S/C8H7N5O2/c1-13-4-2-6(3-5-13)8(7(14)15)9-11-12-10-8/h2-5H,1H3/p+1
InChIKeyUBTIROJEXQTEFD-UHFFFAOYSA-O
XLogP0.58
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid?
The IUPAC name of 5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid (CID 123588296) is 5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid.
What is the SMILES notation for 5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid?
The canonical SMILES for 5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid is C[n+]1ccc(C2(C(=O)O)N=NN=N2)cc1.
What is the InChIKey of 5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid?
The InChIKey is UBTIROJEXQTEFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7N5O2/c1-13-4-2-6(3-5-13)8(7(14)15)9-11-12-10-8/h2-5H,1H3/p+1.
What are the key properties of 5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid?
5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid has a molecular weight of 206.19 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyridin-1-ium-4-yl)tetrazole-5-carboxylic acid is sourced from PubChem (CID 123588296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).