3,9-dichloro-1-nitro-10H-phenothiazine

C12H6Cl2N2O2S — CID 12678670

IUPAC3,9-dichloro-1-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1cc(Cl)cc2c1Nc1c(Cl)cccc1S2
InChIInChI=1S/C12H6Cl2N2O2S/c13-6-4-8(16(17)18)12-10(5-6)19-9-3-1-2-7(14)11(9)15-12/h1-5,15H
InChIKeyQHGIIYJUAUFIGY-UHFFFAOYSA-N
MW313.17 g/mol
LogP5.11
Rot. Bonds1

About 3,9-dichloro-1-nitro-10H-phenothiazine

3,9-dichloro-1-nitro-10H-phenothiazine (PubChem CID 12678670) has the molecular formula C12H6Cl2N2O2S and a molecular weight of 313.17 g/mol. Its IUPAC name is 3,9-dichloro-1-nitro-10H-phenothiazine.

Molecular Properties

Compound Name3,9-dichloro-1-nitro-10H-phenothiazine
PubChem CID12678670
Molecular FormulaC12H6Cl2N2O2S
Molecular Weight313.17 g/mol
Exact Mass311.95
IUPAC Name3,9-dichloro-1-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1cc(Cl)cc2c1Nc1c(Cl)cccc1S2
InChIInChI=1S/C12H6Cl2N2O2S/c13-6-4-8(16(17)18)12-10(5-6)19-9-3-1-2-7(14)11(9)15-12/h1-5,15H
InChIKeyQHGIIYJUAUFIGY-UHFFFAOYSA-N
XLogP5.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.17
LogP ≤ 55.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,9-dichloro-1-nitro-10H-phenothiazine?
The IUPAC name of 3,9-dichloro-1-nitro-10H-phenothiazine (CID 12678670) is 3,9-dichloro-1-nitro-10H-phenothiazine.
What is the SMILES notation for 3,9-dichloro-1-nitro-10H-phenothiazine?
The canonical SMILES for 3,9-dichloro-1-nitro-10H-phenothiazine is O=[N+]([O-])c1cc(Cl)cc2c1Nc1c(Cl)cccc1S2.
What is the InChIKey of 3,9-dichloro-1-nitro-10H-phenothiazine?
The InChIKey is QHGIIYJUAUFIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N2O2S/c13-6-4-8(16(17)18)12-10(5-6)19-9-3-1-2-7(14)11(9)15-12/h1-5,15H.
What are the key properties of 3,9-dichloro-1-nitro-10H-phenothiazine?
3,9-dichloro-1-nitro-10H-phenothiazine has a molecular weight of 313.17 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dichloro-1-nitro-10H-phenothiazine is sourced from PubChem (CID 12678670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).