3-iodo-4-(2H-tetrazol-5-yl)benzoic acid

C8H5IN4O2 — CID 44828524

IUPAC3-iodo-4-(2H-tetrazol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nn[nH]n2)c(I)c1
InChIInChI=1S/C8H5IN4O2/c9-6-3-4(8(14)15)1-2-5(6)7-10-12-13-11-7/h1-3H,(H,14,15)(H,10,11,12,13)
InChIKeyZTJYFGKYTVPQQK-UHFFFAOYSA-N
MW316.06 g/mol
LogP1.17
Rot. Bonds2

About 3-iodo-4-(2H-tetrazol-5-yl)benzoic acid

3-iodo-4-(2H-tetrazol-5-yl)benzoic acid (PubChem CID 44828524) has the molecular formula C8H5IN4O2 and a molecular weight of 316.06 g/mol. Its IUPAC name is 3-iodo-4-(2H-tetrazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-iodo-4-(2H-tetrazol-5-yl)benzoic acid
PubChem CID44828524
Molecular FormulaC8H5IN4O2
Molecular Weight316.06 g/mol
Exact Mass315.95
IUPAC Name3-iodo-4-(2H-tetrazol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nn[nH]n2)c(I)c1
InChIInChI=1S/C8H5IN4O2/c9-6-3-4(8(14)15)1-2-5(6)7-10-12-13-11-7/h1-3H,(H,14,15)(H,10,11,12,13)
InChIKeyZTJYFGKYTVPQQK-UHFFFAOYSA-N
XLogP1.17
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.06
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-(2H-tetrazol-5-yl)benzoic acid?
The IUPAC name of 3-iodo-4-(2H-tetrazol-5-yl)benzoic acid (CID 44828524) is 3-iodo-4-(2H-tetrazol-5-yl)benzoic acid.
What is the SMILES notation for 3-iodo-4-(2H-tetrazol-5-yl)benzoic acid?
The canonical SMILES for 3-iodo-4-(2H-tetrazol-5-yl)benzoic acid is O=C(O)c1ccc(-c2nn[nH]n2)c(I)c1.
What is the InChIKey of 3-iodo-4-(2H-tetrazol-5-yl)benzoic acid?
The InChIKey is ZTJYFGKYTVPQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IN4O2/c9-6-3-4(8(14)15)1-2-5(6)7-10-12-13-11-7/h1-3H,(H,14,15)(H,10,11,12,13).
What are the key properties of 3-iodo-4-(2H-tetrazol-5-yl)benzoic acid?
3-iodo-4-(2H-tetrazol-5-yl)benzoic acid has a molecular weight of 316.06 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(2H-tetrazol-5-yl)benzoic acid is sourced from PubChem (CID 44828524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).