8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C9H5BrClFN2O2 — CID 135283698

IUPAC8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1CNC(=O)c2cc(Cl)c(Br)c(F)c2N1
InChIInChI=1S/C9H5BrClFN2O2/c10-6-4(11)1-3-8(7(6)12)14-5(15)2-13-9(3)16/h1H,2H2,(H,13,16)(H,14,15)
InChIKeyMHSATISHPBDFQG-UHFFFAOYSA-N
MW307.51 g/mol
LogP1.92
Rot. Bonds

About 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 135283698) has the molecular formula C9H5BrClFN2O2 and a molecular weight of 307.51 g/mol. Its IUPAC name is 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID135283698
Molecular FormulaC9H5BrClFN2O2
Molecular Weight307.51 g/mol
Exact Mass305.92
IUPAC Name8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1CNC(=O)c2cc(Cl)c(Br)c(F)c2N1
InChIInChI=1S/C9H5BrClFN2O2/c10-6-4(11)1-3-8(7(6)12)14-5(15)2-13-9(3)16/h1H,2H2,(H,13,16)(H,14,15)
InChIKeyMHSATISHPBDFQG-UHFFFAOYSA-N
XLogP1.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 135283698) is 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1CNC(=O)c2cc(Cl)c(Br)c(F)c2N1.
What is the InChIKey of 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is MHSATISHPBDFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClFN2O2/c10-6-4(11)1-3-8(7(6)12)14-5(15)2-13-9(3)16/h1H,2H2,(H,13,16)(H,14,15).
What are the key properties of 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 307.51 g/mol, XLogP of 1.92, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-chloro-9-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 135283698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).