8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine

C10H10N4O4 — CID 15033699

IUPAC8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine
SMILES[N-]=[N+]=Nc1ccc2c(c1[N+](=O)[O-])OCCCCO2
InChIInChI=1S/C10H10N4O4/c11-13-12-7-3-4-8-10(9(7)14(15)16)18-6-2-1-5-17-8/h3-4H,1-2,5-6H2
InChIKeyIMMOMRGCYZBGJR-UHFFFAOYSA-N
MW250.21 g/mol
LogP3.09
Rot. Bonds2

About 8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine

8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine (PubChem CID 15033699) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is 8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine.

Molecular Properties

Compound Name8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine
PubChem CID15033699
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine
SMILES[N-]=[N+]=Nc1ccc2c(c1[N+](=O)[O-])OCCCCO2
InChIInChI=1S/C10H10N4O4/c11-13-12-7-3-4-8-10(9(7)14(15)16)18-6-2-1-5-17-8/h3-4H,1-2,5-6H2
InChIKeyIMMOMRGCYZBGJR-UHFFFAOYSA-N
XLogP3.09
TPSA110.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine?
The IUPAC name of 8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine (CID 15033699) is 8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine.
What is the SMILES notation for 8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine?
The canonical SMILES for 8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine is [N-]=[N+]=Nc1ccc2c(c1[N+](=O)[O-])OCCCCO2.
What is the InChIKey of 8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine?
The InChIKey is IMMOMRGCYZBGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c11-13-12-7-3-4-8-10(9(7)14(15)16)18-6-2-1-5-17-8/h3-4H,1-2,5-6H2.
What are the key properties of 8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine?
8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine has a molecular weight of 250.21 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azido-7-nitro-2,3,4,5-tetrahydro-1,6-benzodioxocine is sourced from PubChem (CID 15033699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).