5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole

C9H8N4O3 — CID 5300165

IUPAC5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole
SMILESc1cc2c(cc1OCc1nn[nH]n1)OCO2
InChIInChI=1S/C9H8N4O3/c1-2-7-8(16-5-15-7)3-6(1)14-4-9-10-12-13-11-9/h1-3H,4-5H2,(H,10,11,12,13)
InChIKeySOTVTIFQEXXIEM-UHFFFAOYSA-N
MW220.19 g/mol
LogP0.51
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole

5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole (PubChem CID 5300165) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole
PubChem CID5300165
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole
SMILESc1cc2c(cc1OCc1nn[nH]n1)OCO2
InChIInChI=1S/C9H8N4O3/c1-2-7-8(16-5-15-7)3-6(1)14-4-9-10-12-13-11-9/h1-3H,4-5H2,(H,10,11,12,13)
InChIKeySOTVTIFQEXXIEM-UHFFFAOYSA-N
XLogP0.51
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole (CID 5300165) is 5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole is c1cc2c(cc1OCc1nn[nH]n1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole?
The InChIKey is SOTVTIFQEXXIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c1-2-7-8(16-5-15-7)3-6(1)14-4-9-10-12-13-11-9/h1-3H,4-5H2,(H,10,11,12,13).
What are the key properties of 5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole?
5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole has a molecular weight of 220.19 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yloxymethyl)-2H-tetrazole is sourced from PubChem (CID 5300165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).