5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine

C8H5N3O8 — CID 555274

IUPAC5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1[N+](=O)[O-])OCCO2
InChIInChI=1S/C8H5N3O8/c12-9(13)4-3-5-8(19-2-1-18-5)7(11(16)17)6(4)10(14)15/h3H,1-2H2
InChIKeyJWGHEORPZNJONK-UHFFFAOYSA-N
MW271.14 g/mol
LogP1.18
Rot. Bonds3

About 5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine

5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine (PubChem CID 555274) has the molecular formula C8H5N3O8 and a molecular weight of 271.14 g/mol. Its IUPAC name is 5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine
PubChem CID555274
Molecular FormulaC8H5N3O8
Molecular Weight271.14 g/mol
Exact Mass271.01
IUPAC Name5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1[N+](=O)[O-])OCCO2
InChIInChI=1S/C8H5N3O8/c12-9(13)4-3-5-8(19-2-1-18-5)7(11(16)17)6(4)10(14)15/h3H,1-2H2
InChIKeyJWGHEORPZNJONK-UHFFFAOYSA-N
XLogP1.18
TPSA147.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine (CID 555274) is 5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine is O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1[N+](=O)[O-])OCCO2.
What is the InChIKey of 5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is JWGHEORPZNJONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O8/c12-9(13)4-3-5-8(19-2-1-18-5)7(11(16)17)6(4)10(14)15/h3H,1-2H2.
What are the key properties of 5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine?
5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 271.14 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trinitro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 555274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).