3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid

C11H11BrN4O3 — CID 66041010

IUPAC3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid
SMILESCOc1ccc(-c2nnnn2CCC(=O)O)cc1Br
InChIInChI=1S/C11H11BrN4O3/c1-19-9-3-2-7(6-8(9)12)11-13-14-15-16(11)5-4-10(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyQBQCYORGYZEOBD-UHFFFAOYSA-N
MW327.14 g/mol
LogP1.59
Rot. Bonds5

About 3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid

3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid (PubChem CID 66041010) has the molecular formula C11H11BrN4O3 and a molecular weight of 327.14 g/mol. Its IUPAC name is 3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid
PubChem CID66041010
Molecular FormulaC11H11BrN4O3
Molecular Weight327.14 g/mol
Exact Mass326.00
IUPAC Name3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid
SMILESCOc1ccc(-c2nnnn2CCC(=O)O)cc1Br
InChIInChI=1S/C11H11BrN4O3/c1-19-9-3-2-7(6-8(9)12)11-13-14-15-16(11)5-4-10(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyQBQCYORGYZEOBD-UHFFFAOYSA-N
XLogP1.59
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid
CID 81308251
4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine
CID 84758956
3-[5-(3-fluoro-5-methylphenyl)tetrazol-1-yl]propanoic acid
CID 113396072
6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid
CID 82226289
3-[5-(6-oxo-1H-pyridin-3-yl)tetrazol-1-yl]propanoic acid
CID 136742815
3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid
CID 84611915
4-[5-(3,5-dibromophenyl)tetrazol-1-yl]butanoic acid
CID 114023073
3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid
CID 79996347
3-[5-(5-fluoro-3-pyridinyl)tetrazol-1-yl]propanoic acid
CID 104786745
3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid
CID 66042629
3-[5-(1-methylpyrazol-3-yl)tetrazol-1-yl]propanoic acid
CID 103123567
4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid
CID 66044129

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid (CID 66041010) is 3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid is COc1ccc(-c2nnnn2CCC(=O)O)cc1Br.
What is the InChIKey of 3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid?
The InChIKey is QBQCYORGYZEOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O3/c1-19-9-3-2-7(6-8(9)12)11-13-14-15-16(11)5-4-10(17)18/h2-3,6H,4-5H2,1H3,(H,17,18).
What are the key properties of 3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid?
3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid has a molecular weight of 327.14 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66041010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).