7-bromo-1-nitro-10H-phenothiazine

C12H7BrN2O2S — CID 122470333

IUPAC7-bromo-1-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1cccc2c1Nc1ccc(Br)cc1S2
InChIInChI=1S/C12H7BrN2O2S/c13-7-4-5-8-11(6-7)18-10-3-1-2-9(15(16)17)12(10)14-8/h1-6,14H
InChIKeyUXEDVGDPFZBHRF-UHFFFAOYSA-N
MW323.17 g/mol
LogP4.57
Rot. Bonds1

About 7-bromo-1-nitro-10H-phenothiazine

7-bromo-1-nitro-10H-phenothiazine (PubChem CID 122470333) has the molecular formula C12H7BrN2O2S and a molecular weight of 323.17 g/mol. Its IUPAC name is 7-bromo-1-nitro-10H-phenothiazine.

Molecular Properties

Compound Name7-bromo-1-nitro-10H-phenothiazine
PubChem CID122470333
Molecular FormulaC12H7BrN2O2S
Molecular Weight323.17 g/mol
Exact Mass321.94
IUPAC Name7-bromo-1-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1cccc2c1Nc1ccc(Br)cc1S2
InChIInChI=1S/C12H7BrN2O2S/c13-7-4-5-8-11(6-7)18-10-3-1-2-9(15(16)17)12(10)14-8/h1-6,14H
InChIKeyUXEDVGDPFZBHRF-UHFFFAOYSA-N
XLogP4.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 54.57
H-Bond Donors ≤ 51
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 7-bromo-1-nitro-10H-phenothiazine 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-bromo-1-nitro-10H-phenothiazine?
The IUPAC name of 7-bromo-1-nitro-10H-phenothiazine (CID 122470333) is 7-bromo-1-nitro-10H-phenothiazine.
What is the SMILES notation for 7-bromo-1-nitro-10H-phenothiazine?
The canonical SMILES for 7-bromo-1-nitro-10H-phenothiazine is O=[N+]([O-])c1cccc2c1Nc1ccc(Br)cc1S2.
What is the InChIKey of 7-bromo-1-nitro-10H-phenothiazine?
The InChIKey is UXEDVGDPFZBHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O2S/c13-7-4-5-8-11(6-7)18-10-3-1-2-9(15(16)17)12(10)14-8/h1-6,14H.
What are the key properties of 7-bromo-1-nitro-10H-phenothiazine?
7-bromo-1-nitro-10H-phenothiazine has a molecular weight of 323.17 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-nitro-10H-phenothiazine is sourced from PubChem (CID 122470333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).