2-chloro-4-(tetrazol-1-yl)benzoic acid

C8H5ClN4O2 — CID 972294

IUPAC2-chloro-4-(tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cnnn2)cc1Cl
InChIInChI=1S/C8H5ClN4O2/c9-7-3-5(13-4-10-11-12-13)1-2-6(7)8(14)15/h1-4H,(H,14,15)
InChIKeyCYYPBOXVGUOKCD-UHFFFAOYSA-N
MW224.61 g/mol
LogP1.01
Rot. Bonds2

About 2-chloro-4-(tetrazol-1-yl)benzoic acid

2-chloro-4-(tetrazol-1-yl)benzoic acid (PubChem CID 972294) has the molecular formula C8H5ClN4O2 and a molecular weight of 224.61 g/mol. Its IUPAC name is 2-chloro-4-(tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(tetrazol-1-yl)benzoic acid
PubChem CID972294
Molecular FormulaC8H5ClN4O2
Molecular Weight224.61 g/mol
Exact Mass224.01
IUPAC Name2-chloro-4-(tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cnnn2)cc1Cl
InChIInChI=1S/C8H5ClN4O2/c9-7-3-5(13-4-10-11-12-13)1-2-6(7)8(14)15/h1-4H,(H,14,15)
InChIKeyCYYPBOXVGUOKCD-UHFFFAOYSA-N
XLogP1.01
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.61
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(tetrazol-1-yl)benzoic acid?
The IUPAC name of 2-chloro-4-(tetrazol-1-yl)benzoic acid (CID 972294) is 2-chloro-4-(tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(tetrazol-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-(tetrazol-1-yl)benzoic acid is O=C(O)c1ccc(-n2cnnn2)cc1Cl.
What is the InChIKey of 2-chloro-4-(tetrazol-1-yl)benzoic acid?
The InChIKey is CYYPBOXVGUOKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O2/c9-7-3-5(13-4-10-11-12-13)1-2-6(7)8(14)15/h1-4H,(H,14,15).
What are the key properties of 2-chloro-4-(tetrazol-1-yl)benzoic acid?
2-chloro-4-(tetrazol-1-yl)benzoic acid has a molecular weight of 224.61 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 972294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).