8-chloro-1H-1,5-benzodiazepine-2,3-dione

C9H5ClN2O2 — CID 23354162

IUPAC8-chloro-1H-1,5-benzodiazepine-2,3-dione
SMILESO=c1cnc2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C9H5ClN2O2/c10-5-1-2-6-7(3-5)12-9(14)8(13)4-11-6/h1-4H,(H,12,13,14)
InChIKeyYWPQUDLOWGVQDS-UHFFFAOYSA-N
MW208.60 g/mol
LogP0.94
Rot. Bonds

About 8-chloro-1H-1,5-benzodiazepine-2,3-dione

8-chloro-1H-1,5-benzodiazepine-2,3-dione (PubChem CID 23354162) has the molecular formula C9H5ClN2O2 and a molecular weight of 208.60 g/mol. Its IUPAC name is 8-chloro-1H-1,5-benzodiazepine-2,3-dione.

Molecular Properties

Compound Name8-chloro-1H-1,5-benzodiazepine-2,3-dione
PubChem CID23354162
Molecular FormulaC9H5ClN2O2
Molecular Weight208.60 g/mol
Exact Mass208.00
IUPAC Name8-chloro-1H-1,5-benzodiazepine-2,3-dione
SMILESO=c1cnc2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C9H5ClN2O2/c10-5-1-2-6-7(3-5)12-9(14)8(13)4-11-6/h1-4H,(H,12,13,14)
InChIKeyYWPQUDLOWGVQDS-UHFFFAOYSA-N
XLogP0.94
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 8-chloro-1H-1,5-benzodiazepine-2,3-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-chloro-1H-1,5-benzodiazepine-2,3-dione?
The IUPAC name of 8-chloro-1H-1,5-benzodiazepine-2,3-dione (CID 23354162) is 8-chloro-1H-1,5-benzodiazepine-2,3-dione.
What is the SMILES notation for 8-chloro-1H-1,5-benzodiazepine-2,3-dione?
The canonical SMILES for 8-chloro-1H-1,5-benzodiazepine-2,3-dione is O=c1cnc2ccc(Cl)cc2[nH]c1=O.
What is the InChIKey of 8-chloro-1H-1,5-benzodiazepine-2,3-dione?
The InChIKey is YWPQUDLOWGVQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2/c10-5-1-2-6-7(3-5)12-9(14)8(13)4-11-6/h1-4H,(H,12,13,14).
What are the key properties of 8-chloro-1H-1,5-benzodiazepine-2,3-dione?
8-chloro-1H-1,5-benzodiazepine-2,3-dione has a molecular weight of 208.60 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1H-1,5-benzodiazepine-2,3-dione is sourced from PubChem (CID 23354162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).