2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

C16H10BrN3O3 — CID 5331108

IUPAC2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
SMILESO=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2cc(Br)ccc2N1
InChIInChI=1S/C16H10BrN3O3/c17-8-1-3-14-12(5-8)16-11(7-15(21)18-14)10-6-9(20(22)23)2-4-13(10)19-16/h1-6,19H,7H2,(H,18,21)
InChIKeyIAJGQMXAKJOLBA-UHFFFAOYSA-N
MW372.18 g/mol
LogP4.00
Rot. Bonds1

About 2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one (PubChem CID 5331108) has the molecular formula C16H10BrN3O3 and a molecular weight of 372.18 g/mol. Its IUPAC name is 2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
PubChem CID5331108
Molecular FormulaC16H10BrN3O3
Molecular Weight372.18 g/mol
Exact Mass370.99
IUPAC Name2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
SMILESO=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2cc(Br)ccc2N1
InChIInChI=1S/C16H10BrN3O3/c17-8-1-3-14-12(5-8)16-11(7-15(21)18-14)10-6-9(20(22)23)2-4-13(10)19-16/h1-6,19H,7H2,(H,18,21)
InChIKeyIAJGQMXAKJOLBA-UHFFFAOYSA-N
XLogP4.00
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

Kenpaullone
CID 3820
Alsterpaullone
CID 5005498
Alsterpaullone, 2-Cyanoethyl
CID 16760286
7,12-dihydroindolo(3,2-d)(1)benzazepin-6(5H)-one
CID 369401
2-Bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 369402
10-Bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 383787
11-Bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 384146
2,9-Dibromopaullone
CID 395804
2-Bromo-9-(trifluoromethyl)-7,12-dihydroindolo[3,2-d][1]benzazepine-6(5H)-one
CID 396571
9-Bromo-12-(2-hydroxyethyl)-paullone
CID 5331110
9-Bromo-12-methylpaullone
CID 5331111
9-Bromo-5-(methyloxycarbonylmethyl)paullone
CID 5331113

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The IUPAC name of 2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one (CID 5331108) is 2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one.
What is the SMILES notation for 2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The canonical SMILES for 2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one is O=C1Cc2c([nH]c3ccc([N+](=O)[O-])cc23)-c2cc(Br)ccc2N1.
What is the InChIKey of 2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
The InChIKey is IAJGQMXAKJOLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O3/c17-8-1-3-14-12(5-8)16-11(7-15(21)18-14)10-6-9(20(22)23)2-4-13(10)19-16/h1-6,19H,7H2,(H,18,21).
What are the key properties of 2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one?
2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one has a molecular weight of 372.18 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-nitro-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one is sourced from PubChem (CID 5331108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).