8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione

C10H9N3O4 — CID 5252616

IUPAC8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
SMILESO=C1CCC(=O)Nc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C10H9N3O4/c14-9-3-4-10(15)12-8-5-6(13(16)17)1-2-7(8)11-9/h1-2,5H,3-4H2,(H,11,14)(H,12,15)
InChIKeyGHBYRPLNYXMUMG-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.27
Rot. Bonds1

About 8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione

8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione (PubChem CID 5252616) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione.

Molecular Properties

Compound Name8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
PubChem CID5252616
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
SMILESO=C1CCC(=O)Nc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C10H9N3O4/c14-9-3-4-10(15)12-8-5-6(13(16)17)1-2-7(8)11-9/h1-2,5H,3-4H2,(H,11,14)(H,12,15)
InChIKeyGHBYRPLNYXMUMG-UHFFFAOYSA-N
XLogP1.27
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione 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 8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione?
The IUPAC name of 8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione (CID 5252616) is 8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione.
What is the SMILES notation for 8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione?
The canonical SMILES for 8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione is O=C1CCC(=O)Nc2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione?
The InChIKey is GHBYRPLNYXMUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c14-9-3-4-10(15)12-8-5-6(13(16)17)1-2-7(8)11-9/h1-2,5H,3-4H2,(H,11,14)(H,12,15).
What are the key properties of 8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione?
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione has a molecular weight of 235.20 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione is sourced from PubChem (CID 5252616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).