1,3,7-trinitro-10H-phenothiazine

C12H6N4O6S — CID 12695742

IUPAC1,3,7-trinitro-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Sc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N2
InChIInChI=1S/C12H6N4O6S/c17-14(18)6-1-2-8-10(4-6)23-11-5-7(15(19)20)3-9(16(21)22)12(11)13-8/h1-5,13H
InChIKeyUQOHRGKREXZBTI-UHFFFAOYSA-N
MW334.27 g/mol
LogP3.62
Rot. Bonds3

About 1,3,7-trinitro-10H-phenothiazine

1,3,7-trinitro-10H-phenothiazine (PubChem CID 12695742) has the molecular formula C12H6N4O6S and a molecular weight of 334.27 g/mol. Its IUPAC name is 1,3,7-trinitro-10H-phenothiazine.

Molecular Properties

Compound Name1,3,7-trinitro-10H-phenothiazine
PubChem CID12695742
Molecular FormulaC12H6N4O6S
Molecular Weight334.27 g/mol
Exact Mass334.00
IUPAC Name1,3,7-trinitro-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Sc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N2
InChIInChI=1S/C12H6N4O6S/c17-14(18)6-1-2-8-10(4-6)23-11-5-7(15(19)20)3-9(16(21)22)12(11)13-8/h1-5,13H
InChIKeyUQOHRGKREXZBTI-UHFFFAOYSA-N
XLogP3.62
TPSA141.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trinitro-10H-phenothiazine?
The IUPAC name of 1,3,7-trinitro-10H-phenothiazine (CID 12695742) is 1,3,7-trinitro-10H-phenothiazine.
What is the SMILES notation for 1,3,7-trinitro-10H-phenothiazine?
The canonical SMILES for 1,3,7-trinitro-10H-phenothiazine is O=[N+]([O-])c1ccc2c(c1)Sc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N2.
What is the InChIKey of 1,3,7-trinitro-10H-phenothiazine?
The InChIKey is UQOHRGKREXZBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O6S/c17-14(18)6-1-2-8-10(4-6)23-11-5-7(15(19)20)3-9(16(21)22)12(11)13-8/h1-5,13H.
What are the key properties of 1,3,7-trinitro-10H-phenothiazine?
1,3,7-trinitro-10H-phenothiazine has a molecular weight of 334.27 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trinitro-10H-phenothiazine is sourced from PubChem (CID 12695742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).