4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid

C12H13BrN4O3 — CID 66046771

IUPAC4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid
SMILESCOc1ccc(Br)c(-c2nnnn2CCCC(=O)O)c1
InChIInChI=1S/C12H13BrN4O3/c1-20-8-4-5-10(13)9(7-8)12-14-15-16-17(12)6-2-3-11(18)19/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyQDLNBAKLXAZTQA-UHFFFAOYSA-N
MW341.17 g/mol
LogP1.98
Rot. Bonds6

About 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid

4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid (PubChem CID 66046771) has the molecular formula C12H13BrN4O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid
PubChem CID66046771
Molecular FormulaC12H13BrN4O3
Molecular Weight341.17 g/mol
Exact Mass340.02
IUPAC Name4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid
SMILESCOc1ccc(Br)c(-c2nnnn2CCCC(=O)O)c1
InChIInChI=1S/C12H13BrN4O3/c1-20-8-4-5-10(13)9(7-8)12-14-15-16-17(12)6-2-3-11(18)19/h4-5,7H,2-3,6H2,1H3,(H,18,19)
InChIKeyQDLNBAKLXAZTQA-UHFFFAOYSA-N
XLogP1.98
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid
CID 66042372
4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 81068870
4-[5-(2,5-dimethylfuran-3-yl)tetrazol-1-yl]butanoic acid
CID 66046045
4-[5-(4-bromo-2-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 66045097
4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 114020246
4-[5-(4-fluoro-2-methylphenyl)tetrazol-1-yl]butanoic acid
CID 113400421
4-[5-(3,5-dibromophenyl)tetrazol-1-yl]butanoic acid
CID 114023073
3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid
CID 66041010
4-methoxy-2-[1-(5-methylhexyl)tetrazol-5-yl]aniline
CID 115326829
4-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid
CID 66046763
6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid
CID 82226289
4-[5-(5-methyl-3-pyridinyl)tetrazol-1-yl]butanoic acid
CID 66044137

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid (CID 66046771) is 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid is COc1ccc(Br)c(-c2nnnn2CCCC(=O)O)c1.
What is the InChIKey of 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is QDLNBAKLXAZTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O3/c1-20-8-4-5-10(13)9(7-8)12-14-15-16-17(12)6-2-3-11(18)19/h4-5,7H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid?
4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 341.17 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66046771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).