5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid

C9H6Cl2N4O2 — CID 11961946

IUPAC5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1-n1nnnc1CCl
InChIInChI=1S/C9H6Cl2N4O2/c10-4-8-12-13-14-15(8)7-2-1-5(11)3-6(7)9(16)17/h1-3H,4H2,(H,16,17)
InChIKeyAOZDIPAQUJEOAQ-UHFFFAOYSA-N
MW273.08 g/mol
LogP1.75
Rot. Bonds3

About 5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid

5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid (PubChem CID 11961946) has the molecular formula C9H6Cl2N4O2 and a molecular weight of 273.08 g/mol. Its IUPAC name is 5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid
PubChem CID11961946
Molecular FormulaC9H6Cl2N4O2
Molecular Weight273.08 g/mol
Exact Mass271.99
IUPAC Name5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1-n1nnnc1CCl
InChIInChI=1S/C9H6Cl2N4O2/c10-4-8-12-13-14-15(8)7-2-1-5(11)3-6(7)9(16)17/h1-3H,4H2,(H,16,17)
InChIKeyAOZDIPAQUJEOAQ-UHFFFAOYSA-N
XLogP1.75
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid?
The IUPAC name of 5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid (CID 11961946) is 5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid?
The canonical SMILES for 5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid is O=C(O)c1cc(Cl)ccc1-n1nnnc1CCl.
What is the InChIKey of 5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid?
The InChIKey is AOZDIPAQUJEOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N4O2/c10-4-8-12-13-14-15(8)7-2-1-5(11)3-6(7)9(16)17/h1-3H,4H2,(H,16,17).
What are the key properties of 5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid?
5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid has a molecular weight of 273.08 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid is sourced from PubChem (CID 11961946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).