4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid

C13H15BrN4O3 — CID 81068870

IUPAC4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCOc1ccc(Br)c(-c2nnnn2CC(C)CC(=O)O)c1
InChIInChI=1S/C13H15BrN4O3/c1-8(5-12(19)20)7-18-13(15-16-17-18)10-6-9(21-2)3-4-11(10)14/h3-4,6,8H,5,7H2,1-2H3,(H,19,20)
InChIKeyYCDBDTMXEZPECI-UHFFFAOYSA-N
MW355.19 g/mol
LogP2.22
Rot. Bonds6

About 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid

4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid (PubChem CID 81068870) has the molecular formula C13H15BrN4O3 and a molecular weight of 355.19 g/mol. Its IUPAC name is 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid
PubChem CID81068870
Molecular FormulaC13H15BrN4O3
Molecular Weight355.19 g/mol
Exact Mass354.03
IUPAC Name4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCOc1ccc(Br)c(-c2nnnn2CC(C)CC(=O)O)c1
InChIInChI=1S/C13H15BrN4O3/c1-8(5-12(19)20)7-18-13(15-16-17-18)10-6-9(21-2)3-4-11(10)14/h3-4,6,8H,5,7H2,1-2H3,(H,19,20)
InChIKeyYCDBDTMXEZPECI-UHFFFAOYSA-N
XLogP2.22
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid (CID 81068870) is 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid is COc1ccc(Br)c(-c2nnnn2CC(C)CC(=O)O)c1.
What is the InChIKey of 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid?
The InChIKey is YCDBDTMXEZPECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O3/c1-8(5-12(19)20)7-18-13(15-16-17-18)10-6-9(21-2)3-4-11(10)14/h3-4,6,8H,5,7H2,1-2H3,(H,19,20).
What are the key properties of 4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid?
4-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 355.19 g/mol, XLogP of 2.22, 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]-3-methylbutanoic acid is sourced from PubChem (CID 81068870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).