1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole

C9H7N7O2 — CID 169326592

IUPAC1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole
SMILES[N-]=[N+]=Nc1cc2c(cc1-n1cnnn1)OCCO2
InChIInChI=1S/C9H7N7O2/c10-13-12-6-3-8-9(18-2-1-17-8)4-7(6)16-5-11-14-15-16/h3-5H,1-2H2
InChIKeyHSUYFYBMUNCFMA-UHFFFAOYSA-N
MW245.20 g/mol
LogP1.38
Rot. Bonds2

About 1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole

1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole (PubChem CID 169326592) has the molecular formula C9H7N7O2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole.

Molecular Properties

Compound Name1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole
PubChem CID169326592
Molecular FormulaC9H7N7O2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole
SMILES[N-]=[N+]=Nc1cc2c(cc1-n1cnnn1)OCCO2
InChIInChI=1S/C9H7N7O2/c10-13-12-6-3-8-9(18-2-1-17-8)4-7(6)16-5-11-14-15-16/h3-5H,1-2H2
InChIKeyHSUYFYBMUNCFMA-UHFFFAOYSA-N
XLogP1.38
TPSA110.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole?
The IUPAC name of 1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole (CID 169326592) is 1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole.
What is the SMILES notation for 1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole?
The canonical SMILES for 1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole is [N-]=[N+]=Nc1cc2c(cc1-n1cnnn1)OCCO2.
What is the InChIKey of 1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole?
The InChIKey is HSUYFYBMUNCFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N7O2/c10-13-12-6-3-8-9(18-2-1-17-8)4-7(6)16-5-11-14-15-16/h3-5H,1-2H2.
What are the key properties of 1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole?
1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole has a molecular weight of 245.20 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azido-2,3-dihydro-1,4-benzodioxin-6-yl)tetrazole is sourced from PubChem (CID 169326592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).