1,3-dichloro-7,9-dinitro-10H-phenothiazine

C12H5Cl2N3O4S — CID 121010122

IUPAC1,3-dichloro-7,9-dinitro-10H-phenothiazine
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1c(Cl)cc(Cl)cc1S2
InChIInChI=1S/C12H5Cl2N3O4S/c13-5-1-7(14)11-9(2-5)22-10-4-6(16(18)19)3-8(17(20)21)12(10)15-11/h1-4,15H
InChIKeyHILWMXKSMNHVLL-UHFFFAOYSA-N
MW358.16 g/mol
LogP5.02
Rot. Bonds2

About 1,3-dichloro-7,9-dinitro-10H-phenothiazine

1,3-dichloro-7,9-dinitro-10H-phenothiazine (PubChem CID 121010122) has the molecular formula C12H5Cl2N3O4S and a molecular weight of 358.16 g/mol. Its IUPAC name is 1,3-dichloro-7,9-dinitro-10H-phenothiazine.

Molecular Properties

Compound Name1,3-dichloro-7,9-dinitro-10H-phenothiazine
PubChem CID121010122
Molecular FormulaC12H5Cl2N3O4S
Molecular Weight358.16 g/mol
Exact Mass356.94
IUPAC Name1,3-dichloro-7,9-dinitro-10H-phenothiazine
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1c(Cl)cc(Cl)cc1S2
InChIInChI=1S/C12H5Cl2N3O4S/c13-5-1-7(14)11-9(2-5)22-10-4-6(16(18)19)3-8(17(20)21)12(10)15-11/h1-4,15H
InChIKeyHILWMXKSMNHVLL-UHFFFAOYSA-N
XLogP5.02
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.16
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-7,9-dinitro-10H-phenothiazine?
The IUPAC name of 1,3-dichloro-7,9-dinitro-10H-phenothiazine (CID 121010122) is 1,3-dichloro-7,9-dinitro-10H-phenothiazine.
What is the SMILES notation for 1,3-dichloro-7,9-dinitro-10H-phenothiazine?
The canonical SMILES for 1,3-dichloro-7,9-dinitro-10H-phenothiazine is O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)Nc1c(Cl)cc(Cl)cc1S2.
What is the InChIKey of 1,3-dichloro-7,9-dinitro-10H-phenothiazine?
The InChIKey is HILWMXKSMNHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2N3O4S/c13-5-1-7(14)11-9(2-5)22-10-4-6(16(18)19)3-8(17(20)21)12(10)15-11/h1-4,15H.
What are the key properties of 1,3-dichloro-7,9-dinitro-10H-phenothiazine?
1,3-dichloro-7,9-dinitro-10H-phenothiazine has a molecular weight of 358.16 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-7,9-dinitro-10H-phenothiazine is sourced from PubChem (CID 121010122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).