9-chloro-1,3-dinitro-10H-phenothiazine

C12H6ClN3O4S — CID 12678669

IUPAC9-chloro-1,3-dinitro-10H-phenothiazine
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1c(Cl)cccc1S2
InChIInChI=1S/C12H6ClN3O4S/c13-7-2-1-3-9-11(7)14-12-8(16(19)20)4-6(15(17)18)5-10(12)21-9/h1-5,14H
InChIKeyXQUYQWSYHGJMLQ-UHFFFAOYSA-N
MW323.72 g/mol
LogP4.36
Rot. Bonds2

About 9-chloro-1,3-dinitro-10H-phenothiazine

9-chloro-1,3-dinitro-10H-phenothiazine (PubChem CID 12678669) has the molecular formula C12H6ClN3O4S and a molecular weight of 323.72 g/mol. Its IUPAC name is 9-chloro-1,3-dinitro-10H-phenothiazine.

Molecular Properties

Compound Name9-chloro-1,3-dinitro-10H-phenothiazine
PubChem CID12678669
Molecular FormulaC12H6ClN3O4S
Molecular Weight323.72 g/mol
Exact Mass322.98
IUPAC Name9-chloro-1,3-dinitro-10H-phenothiazine
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1c(Cl)cccc1S2
InChIInChI=1S/C12H6ClN3O4S/c13-7-2-1-3-9-11(7)14-12-8(16(19)20)4-6(15(17)18)5-10(12)21-9/h1-5,14H
InChIKeyXQUYQWSYHGJMLQ-UHFFFAOYSA-N
XLogP4.36
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.72
LogP ≤ 54.36
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'}

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Related Compounds

1,3-Dinitro-7-fluorophenothiazine
CID 16655533
1-Nitro-3-chloro-7-fluorophenothiazine
CID 85784425
1,3-Dinitrophenothiazine
CID 12537509
3-chloro-8-fluoro-1-nitro-10H-phenothiazine
CID 24797211
8-fluoro-1,3-dinitro-10H-phenothiazine
CID 134916105
1-Nitro-3,9-dichlorophenothiazine
CID 12678670
3-chloro-1-nitro-10H-phenothiazine
CID 85658593
1,3-Dinitro-7-chlorophenothiazine
CID 129657488
3-Nitro-7-chlorophenothiazine
CID 13718390
Dinitrophenothiazine
CID 20214774
1,3,7-Trinitro-phenothiazine
CID 12695742
1,2-dichloro-7-nitro-10H-phenothiazine
CID 9995698

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1,3-dinitro-10H-phenothiazine?
The IUPAC name of 9-chloro-1,3-dinitro-10H-phenothiazine (CID 12678669) is 9-chloro-1,3-dinitro-10H-phenothiazine.
What is the SMILES notation for 9-chloro-1,3-dinitro-10H-phenothiazine?
The canonical SMILES for 9-chloro-1,3-dinitro-10H-phenothiazine is O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1c(Cl)cccc1S2.
What is the InChIKey of 9-chloro-1,3-dinitro-10H-phenothiazine?
The InChIKey is XQUYQWSYHGJMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN3O4S/c13-7-2-1-3-9-11(7)14-12-8(16(19)20)4-6(15(17)18)5-10(12)21-9/h1-5,14H.
What are the key properties of 9-chloro-1,3-dinitro-10H-phenothiazine?
9-chloro-1,3-dinitro-10H-phenothiazine has a molecular weight of 323.72 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1,3-dinitro-10H-phenothiazine is sourced from PubChem (CID 12678669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).