7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione

C9H3Br2N3O5 — CID 23354489

IUPAC7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione
SMILESO=c1[nH]c(=O)c2c([N+](=O)[O-])c(Br)c(Br)cc2[nH]c1=O
InChIInChI=1S/C9H3Br2N3O5/c10-2-1-3-4(6(5(2)11)14(18)19)7(15)13-9(17)8(16)12-3/h1H,(H2,12,13,15,16,17)
InChIKeyHNOLWQUGQGJYFK-UHFFFAOYSA-N
MW392.95 g/mol
LogP1.01
Rot. Bonds1

About 7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione

7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione (PubChem CID 23354489) has the molecular formula C9H3Br2N3O5 and a molecular weight of 392.95 g/mol. Its IUPAC name is 7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione.

Molecular Properties

Compound Name7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione
PubChem CID23354489
Molecular FormulaC9H3Br2N3O5
Molecular Weight392.95 g/mol
Exact Mass390.84
IUPAC Name7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione
SMILESO=c1[nH]c(=O)c2c([N+](=O)[O-])c(Br)c(Br)cc2[nH]c1=O
InChIInChI=1S/C9H3Br2N3O5/c10-2-1-3-4(6(5(2)11)14(18)19)7(15)13-9(17)8(16)12-3/h1H,(H2,12,13,15,16,17)
InChIKeyHNOLWQUGQGJYFK-UHFFFAOYSA-N
XLogP1.01
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione 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 7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione?
The IUPAC name of 7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione (CID 23354489) is 7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione.
What is the SMILES notation for 7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione?
The canonical SMILES for 7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione is O=c1[nH]c(=O)c2c([N+](=O)[O-])c(Br)c(Br)cc2[nH]c1=O.
What is the InChIKey of 7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione?
The InChIKey is HNOLWQUGQGJYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Br2N3O5/c10-2-1-3-4(6(5(2)11)14(18)19)7(15)13-9(17)8(16)12-3/h1H,(H2,12,13,15,16,17).
What are the key properties of 7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione?
7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione has a molecular weight of 392.95 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione is sourced from PubChem (CID 23354489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).