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

C13H15BrN4O2 — CID 80541554

IUPAC4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCc1cc(Br)ccc1-c1nnnn1CCC(C)C(=O)O
InChIInChI=1S/C13H15BrN4O2/c1-8(13(19)20)5-6-18-12(15-16-17-18)11-4-3-10(14)7-9(11)2/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)
InChIKeyQIIILFKDUCDLAM-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.52
Rot. Bonds5

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

4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 80541554) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID80541554
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCc1cc(Br)ccc1-c1nnnn1CCC(C)C(=O)O
InChIInChI=1S/C13H15BrN4O2/c1-8(13(19)20)5-6-18-12(15-16-17-18)11-4-3-10(14)7-9(11)2/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)
InChIKeyQIIILFKDUCDLAM-UHFFFAOYSA-N
XLogP2.52
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid (CID 80541554) is 4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid is Cc1cc(Br)ccc1-c1nnnn1CCC(C)C(=O)O.
What is the InChIKey of 4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is QIIILFKDUCDLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-8(13(19)20)5-6-18-12(15-16-17-18)11-4-3-10(14)7-9(11)2/h3-4,7-8H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid?
4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 339.19 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 80541554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).