1-(1,3-benzodioxol-5-ylmethyl)tetrazole

C9H8N4O2 — CID 650409

IUPAC1-(1,3-benzodioxol-5-ylmethyl)tetrazole
SMILESc1cc2c(cc1Cn1cnnn1)OCO2
InChIInChI=1S/C9H8N4O2/c1-2-8-9(15-6-14-8)3-7(1)4-13-5-10-11-12-13/h1-3,5H,4,6H2
InChIKeySXCODSDKDIXEKV-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.45
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylmethyl)tetrazole

1-(1,3-benzodioxol-5-ylmethyl)tetrazole (PubChem CID 650409) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)tetrazole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)tetrazole
PubChem CID650409
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)tetrazole
SMILESc1cc2c(cc1Cn1cnnn1)OCO2
InChIInChI=1S/C9H8N4O2/c1-2-8-9(15-6-14-8)3-7(1)4-13-5-10-11-12-13/h1-3,5H,4,6H2
InChIKeySXCODSDKDIXEKV-UHFFFAOYSA-N
XLogP0.45
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)tetrazole?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)tetrazole (CID 650409) is 1-(1,3-benzodioxol-5-ylmethyl)tetrazole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)tetrazole?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)tetrazole is c1cc2c(cc1Cn1cnnn1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)tetrazole?
The InChIKey is SXCODSDKDIXEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c1-2-8-9(15-6-14-8)3-7(1)4-13-5-10-11-12-13/h1-3,5H,4,6H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)tetrazole?
1-(1,3-benzodioxol-5-ylmethyl)tetrazole has a molecular weight of 204.19 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)tetrazole is sourced from PubChem (CID 650409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).