3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one

C10H17BrN4O — CID 58297319

IUPAC3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one
SMILESCC(C)(Br)C(=O)Cc1nnn(C(C)(C)C)n1
InChIInChI=1S/C10H17BrN4O/c1-9(2,3)15-13-8(12-14-15)6-7(16)10(4,5)11/h6H2,1-5H3
InChIKeyAOTKXQAAJUKUKW-UHFFFAOYSA-N
MW289.18 g/mol
LogP1.71
Rot. Bonds3

About 3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one

3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one (PubChem CID 58297319) has the molecular formula C10H17BrN4O and a molecular weight of 289.18 g/mol. Its IUPAC name is 3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one
PubChem CID58297319
Molecular FormulaC10H17BrN4O
Molecular Weight289.18 g/mol
Exact Mass288.06
IUPAC Name3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one
SMILESCC(C)(Br)C(=O)Cc1nnn(C(C)(C)C)n1
InChIInChI=1S/C10H17BrN4O/c1-9(2,3)15-13-8(12-14-15)6-7(16)10(4,5)11/h6H2,1-5H3
InChIKeyAOTKXQAAJUKUKW-UHFFFAOYSA-N
XLogP1.71
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one?
The IUPAC name of 3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one (CID 58297319) is 3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one.
What is the SMILES notation for 3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one?
The canonical SMILES for 3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one is CC(C)(Br)C(=O)Cc1nnn(C(C)(C)C)n1.
What is the InChIKey of 3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one?
The InChIKey is AOTKXQAAJUKUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4O/c1-9(2,3)15-13-8(12-14-15)6-7(16)10(4,5)11/h6H2,1-5H3.
What are the key properties of 3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one?
3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one has a molecular weight of 289.18 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-tert-butyltetrazol-5-yl)-3-methylbutan-2-one is sourced from PubChem (CID 58297319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).