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

C8H6N4O2 — CID 723232

IUPAC5-(1,3-benzodioxol-5-yl)-2H-tetrazole
SMILESc1cc2c(cc1-c1nn[nH]n1)OCO2
InChIInChI=1S/C8H6N4O2/c1-2-6-7(14-4-13-6)3-5(1)8-9-11-12-10-8/h1-3H,4H2,(H,9,10,11,12)
InChIKeyRGZDBHMVHIGDEC-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.60
Rot. Bonds1

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

5-(1,3-benzodioxol-5-yl)-2H-tetrazole (PubChem CID 723232) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2H-tetrazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2H-tetrazole
PubChem CID723232
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name5-(1,3-benzodioxol-5-yl)-2H-tetrazole
SMILESc1cc2c(cc1-c1nn[nH]n1)OCO2
InChIInChI=1S/C8H6N4O2/c1-2-6-7(14-4-13-6)3-5(1)8-9-11-12-10-8/h1-3H,4H2,(H,9,10,11,12)
InChIKeyRGZDBHMVHIGDEC-UHFFFAOYSA-N
XLogP0.60
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-2H-tetrazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2H-tetrazole (CID 723232) is 5-(1,3-benzodioxol-5-yl)-2H-tetrazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2H-tetrazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2H-tetrazole is c1cc2c(cc1-c1nn[nH]n1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2H-tetrazole?
The InChIKey is RGZDBHMVHIGDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c1-2-6-7(14-4-13-6)3-5(1)8-9-11-12-10-8/h1-3H,4H2,(H,9,10,11,12).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2H-tetrazole?
5-(1,3-benzodioxol-5-yl)-2H-tetrazole has a molecular weight of 190.16 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2H-tetrazole is sourced from PubChem (CID 723232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).