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

C13H15BrN4O2 — CID 79789196

IUPAC2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)n1nnnc1-c1cccc(Br)c1C
InChIInChI=1S/C13H15BrN4O2/c1-4-13(3,12(19)20)18-11(15-16-17-18)9-6-5-7-10(14)8(9)2/h5-7H,4H2,1-3H3,(H,19,20)
InChIKeyFKHZQGRKPIZIGB-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.62
Rot. Bonds4

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

2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 79789196) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID79789196
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)n1nnnc1-c1cccc(Br)c1C
InChIInChI=1S/C13H15BrN4O2/c1-4-13(3,12(19)20)18-11(15-16-17-18)9-6-5-7-10(14)8(9)2/h5-7H,4H2,1-3H3,(H,19,20)
InChIKeyFKHZQGRKPIZIGB-UHFFFAOYSA-N
XLogP2.62
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid (CID 79789196) is 2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid is CCC(C)(C(=O)O)n1nnnc1-c1cccc(Br)c1C.
What is the InChIKey of 2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is FKHZQGRKPIZIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-4-13(3,12(19)20)18-11(15-16-17-18)9-6-5-7-10(14)8(9)2/h5-7H,4H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 339.19 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 79789196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).