4-bromo-3-(tetrazol-1-yl)benzoic acid

C8H5BrN4O2 — CID 107813624

IUPAC4-bromo-3-(tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(-n2cnnn2)c1
InChIInChI=1S/C8H5BrN4O2/c9-6-2-1-5(8(14)15)3-7(6)13-4-10-11-12-13/h1-4H,(H,14,15)
InChIKeyPGHMFKQDCLQNEQ-UHFFFAOYSA-N
MW269.06 g/mol
LogP1.12
Rot. Bonds2

About 4-bromo-3-(tetrazol-1-yl)benzoic acid

4-bromo-3-(tetrazol-1-yl)benzoic acid (PubChem CID 107813624) has the molecular formula C8H5BrN4O2 and a molecular weight of 269.06 g/mol. Its IUPAC name is 4-bromo-3-(tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(tetrazol-1-yl)benzoic acid
PubChem CID107813624
Molecular FormulaC8H5BrN4O2
Molecular Weight269.06 g/mol
Exact Mass267.96
IUPAC Name4-bromo-3-(tetrazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(-n2cnnn2)c1
InChIInChI=1S/C8H5BrN4O2/c9-6-2-1-5(8(14)15)3-7(6)13-4-10-11-12-13/h1-4H,(H,14,15)
InChIKeyPGHMFKQDCLQNEQ-UHFFFAOYSA-N
XLogP1.12
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(tetrazol-1-yl)benzoic acid?
The IUPAC name of 4-bromo-3-(tetrazol-1-yl)benzoic acid (CID 107813624) is 4-bromo-3-(tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(tetrazol-1-yl)benzoic acid?
The canonical SMILES for 4-bromo-3-(tetrazol-1-yl)benzoic acid is O=C(O)c1ccc(Br)c(-n2cnnn2)c1.
What is the InChIKey of 4-bromo-3-(tetrazol-1-yl)benzoic acid?
The InChIKey is PGHMFKQDCLQNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN4O2/c9-6-2-1-5(8(14)15)3-7(6)13-4-10-11-12-13/h1-4H,(H,14,15).
What are the key properties of 4-bromo-3-(tetrazol-1-yl)benzoic acid?
4-bromo-3-(tetrazol-1-yl)benzoic acid has a molecular weight of 269.06 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 107813624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).