4-azido-4H-1,3-benzodioxine

C8H7N3O2 — CID 141368390

IUPAC4-azido-4H-1,3-benzodioxine
SMILES[N-]=[N+]=NC1OCOc2ccccc21
InChIInChI=1S/C8H7N3O2/c9-11-10-8-6-3-1-2-4-7(6)12-5-13-8/h1-4,8H,5H2
InChIKeyMKSYNETUYDTXMD-UHFFFAOYSA-N
MW177.16 g/mol
LogP2.36
Rot. Bonds1

About 4-azido-4H-1,3-benzodioxine

4-azido-4H-1,3-benzodioxine (PubChem CID 141368390) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 4-azido-4H-1,3-benzodioxine.

Molecular Properties

Compound Name4-azido-4H-1,3-benzodioxine
PubChem CID141368390
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name4-azido-4H-1,3-benzodioxine
SMILES[N-]=[N+]=NC1OCOc2ccccc21
InChIInChI=1S/C8H7N3O2/c9-11-10-8-6-3-1-2-4-7(6)12-5-13-8/h1-4,8H,5H2
InChIKeyMKSYNETUYDTXMD-UHFFFAOYSA-N
XLogP2.36
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(3R,4S)-4-azido-3,4-dihydro-2H-chromen-3-ol
CID 167482973
(2R,3S)-2,3-diazido-2,3-dihydro-1-benzofuran
CID 71390027
(1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
CID 10442175
2-(4H-1,3-benzodioxin-4-yl)-5-methylpyrrolidine
CID 155345793
benzene;1,3-benzodioxole
CID 158998325
1,3-benzodioxole;hydrobromide
CID 172797493
1,3-benzodioxole;ethene
CID 142820644
1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzoxepine
CID 13149080
2,3-dihydro-1-benzofuran-3-ol
CID 585896
(3R)-2,3-dihydro-1-benzofuran-3-amine
CID 40787193
3-iodo-2,3-dihydro-1-benzofuran
CID 154708354
(1R,2R)-1-azido-2-iodo-2,3-dihydro-1H-indene
CID 100942172

Frequently Asked Questions

What is the IUPAC name of 4-azido-4H-1,3-benzodioxine?
The IUPAC name of 4-azido-4H-1,3-benzodioxine (CID 141368390) is 4-azido-4H-1,3-benzodioxine.
What is the SMILES notation for 4-azido-4H-1,3-benzodioxine?
The canonical SMILES for 4-azido-4H-1,3-benzodioxine is [N-]=[N+]=NC1OCOc2ccccc21.
What is the InChIKey of 4-azido-4H-1,3-benzodioxine?
The InChIKey is MKSYNETUYDTXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c9-11-10-8-6-3-1-2-4-7(6)12-5-13-8/h1-4,8H,5H2.
What are the key properties of 4-azido-4H-1,3-benzodioxine?
4-azido-4H-1,3-benzodioxine has a molecular weight of 177.16 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-4H-1,3-benzodioxine is sourced from PubChem (CID 141368390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).