2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid

C8H8N5O2+ — CID 101495307

IUPAC2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C8H7N5O2/c14-7(15)5-13-3-1-6(2-4-13)8-9-11-12-10-8/h1-4H,5H2,(H,14,15)/p+1
InChIKeyDDEOYBIXMAIGAR-UHFFFAOYSA-O
MW206.19 g/mol
LogP-0.76
Rot. Bonds3

About 2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid

2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid (PubChem CID 101495307) has the molecular formula C8H8N5O2+ and a molecular weight of 206.19 g/mol. Its IUPAC name is 2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid
PubChem CID101495307
Molecular FormulaC8H8N5O2+
Molecular Weight206.19 g/mol
Exact Mass206.07
IUPAC Name2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C8H7N5O2/c14-7(15)5-13-3-1-6(2-4-13)8-9-11-12-10-8/h1-4H,5H2,(H,14,15)/p+1
InChIKeyDDEOYBIXMAIGAR-UHFFFAOYSA-O
XLogP-0.76
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid (CID 101495307) is 2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid is O=C(O)C[n+]1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid?
The InChIKey is DDEOYBIXMAIGAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7N5O2/c14-7(15)5-13-3-1-6(2-4-13)8-9-11-12-10-8/h1-4H,5H2,(H,14,15)/p+1.
What are the key properties of 2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid?
2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid has a molecular weight of 206.19 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 101495307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).