[5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate

C7H5BrN4O3 — CID 19427315

IUPAC[5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate
SMILESCC(=O)On1nnnc1-c1ccc(Br)o1
InChIInChI=1S/C7H5BrN4O3/c1-4(13)15-12-7(9-10-11-12)5-2-3-6(8)14-5/h2-3H,1H3
InChIKeyZWJAZLIFSGUFKB-UHFFFAOYSA-N
MW273.05 g/mol
LogP0.67
Rot. Bonds2

About [5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate

[5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate (PubChem CID 19427315) has the molecular formula C7H5BrN4O3 and a molecular weight of 273.05 g/mol. Its IUPAC name is [5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate.

Molecular Properties

Compound Name[5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate
PubChem CID19427315
Molecular FormulaC7H5BrN4O3
Molecular Weight273.05 g/mol
Exact Mass271.95
IUPAC Name[5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate
SMILESCC(=O)On1nnnc1-c1ccc(Br)o1
InChIInChI=1S/C7H5BrN4O3/c1-4(13)15-12-7(9-10-11-12)5-2-3-6(8)14-5/h2-3H,1H3
InChIKeyZWJAZLIFSGUFKB-UHFFFAOYSA-N
XLogP0.67
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.05
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(5-methylfuran-2-yl)-2H-tetrazole
CID 655677
5-(5-bromofuran-2-yl)-1H-1,2,3,4-tetrazole
CID 17535104
3,6-Bis(5-bromofuran-2-yl)-1,2,4,5-tetrazine
CID 12288300
[5-(5-Butylfuran-2-yl)tetrazol-1-yl] acetate
CID 19427323
[5-(5-Methylfuran-2-yl)tetrazol-1-yl] acetate
CID 19427349
[5-(Furan-2-yl)tetrazol-1-yl] acetate
CID 19427355
[5-(5-Methylsulfanylfuran-2-yl)tetrazol-1-yl] acetate
CID 19427366
[5-(5-Butylfuran-2-yl)tetrazol-1-yl] propanoate
CID 21661635
[5-(5-Bromofuran-2-yl)tetrazol-1-yl] propanoate
CID 21661641
[5-(5-Methylfuran-2-yl)tetrazol-1-yl] propanoate
CID 21661657
[5-(Furan-2-yl)tetrazol-1-yl] propanoate
CID 21661669
5-(5-Bromofuran-2-yl)-1-methyltetrazole
CID 57166960

Frequently Asked Questions

What is the IUPAC name of [5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate?
The IUPAC name of [5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate (CID 19427315) is [5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate.
What is the SMILES notation for [5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate?
The canonical SMILES for [5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate is CC(=O)On1nnnc1-c1ccc(Br)o1.
What is the InChIKey of [5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate?
The InChIKey is ZWJAZLIFSGUFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN4O3/c1-4(13)15-12-7(9-10-11-12)5-2-3-6(8)14-5/h2-3H,1H3.
What are the key properties of [5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate?
[5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate has a molecular weight of 273.05 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-bromofuran-2-yl)tetrazol-1-yl] acetate is sourced from PubChem (CID 19427315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).