3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid

C12H12Br2N4O2 — CID 107942147

IUPAC3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1nnnc1-c1ccc(Br)cc1Br)C(=O)O
InChIInChI=1S/C12H12Br2N4O2/c1-12(2,11(19)20)6-18-10(15-16-17-18)8-4-3-7(13)5-9(8)14/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyHLKBIIQXNQTGJI-UHFFFAOYSA-N
MW404.06 g/mol
LogP2.98
Rot. Bonds4

About 3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid

3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 107942147) has the molecular formula C12H12Br2N4O2 and a molecular weight of 404.06 g/mol. Its IUPAC name is 3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
PubChem CID107942147
Molecular FormulaC12H12Br2N4O2
Molecular Weight404.06 g/mol
Exact Mass401.93
IUPAC Name3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1nnnc1-c1ccc(Br)cc1Br)C(=O)O
InChIInChI=1S/C12H12Br2N4O2/c1-12(2,11(19)20)6-18-10(15-16-17-18)8-4-3-7(13)5-9(8)14/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyHLKBIIQXNQTGJI-UHFFFAOYSA-N
XLogP2.98
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.06
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(2,4-difluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429102
3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107526435
3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 102885720
3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429233
3-[5-(3-fluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 113308371
2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid
CID 112735739
3-[5-(2-ethyl-5-methylpyrazol-3-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429183
3-[5-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429274
3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66046757
3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429084
2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid
CID 106856435
4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541554

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid (CID 107942147) is 3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid is CC(C)(Cn1nnnc1-c1ccc(Br)cc1Br)C(=O)O.
What is the InChIKey of 3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is HLKBIIQXNQTGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N4O2/c1-12(2,11(19)20)6-18-10(15-16-17-18)8-4-3-7(13)5-9(8)14/h3-5H,6H2,1-2H3,(H,19,20).
What are the key properties of 3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 404.06 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 107942147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).