2,8-dinitro-10H-phenothiazine

C12H7N3O4S — CID 71418899

IUPAC2,8-dinitro-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Nc1cc([N+](=O)[O-])ccc1S2
InChIInChI=1S/C12H7N3O4S/c16-14(17)7-1-3-11-9(5-7)13-10-6-8(15(18)19)2-4-12(10)20-11/h1-6,13H
InChIKeyMRFMKCMMSFCWHW-UHFFFAOYSA-N
MW289.27 g/mol
LogP3.71
Rot. Bonds2

About 2,8-dinitro-10H-phenothiazine

2,8-dinitro-10H-phenothiazine (PubChem CID 71418899) has the molecular formula C12H7N3O4S and a molecular weight of 289.27 g/mol. Its IUPAC name is 2,8-dinitro-10H-phenothiazine.

Molecular Properties

Compound Name2,8-dinitro-10H-phenothiazine
PubChem CID71418899
Molecular FormulaC12H7N3O4S
Molecular Weight289.27 g/mol
Exact Mass289.02
IUPAC Name2,8-dinitro-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Nc1cc([N+](=O)[O-])ccc1S2
InChIInChI=1S/C12H7N3O4S/c16-14(17)7-1-3-11-9(5-7)13-10-6-8(15(18)19)2-4-12(10)20-11/h1-6,13H
InChIKeyMRFMKCMMSFCWHW-UHFFFAOYSA-N
XLogP3.71
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,8-dinitro-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 2,8-dinitro-10H-phenothiazine?
The IUPAC name of 2,8-dinitro-10H-phenothiazine (CID 71418899) is 2,8-dinitro-10H-phenothiazine.
What is the SMILES notation for 2,8-dinitro-10H-phenothiazine?
The canonical SMILES for 2,8-dinitro-10H-phenothiazine is O=[N+]([O-])c1ccc2c(c1)Nc1cc([N+](=O)[O-])ccc1S2.
What is the InChIKey of 2,8-dinitro-10H-phenothiazine?
The InChIKey is MRFMKCMMSFCWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4S/c16-14(17)7-1-3-11-9(5-7)13-10-6-8(15(18)19)2-4-12(10)20-11/h1-6,13H.
What are the key properties of 2,8-dinitro-10H-phenothiazine?
2,8-dinitro-10H-phenothiazine has a molecular weight of 289.27 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dinitro-10H-phenothiazine is sourced from PubChem (CID 71418899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).