7-bromo-10-methyl-2-nitrophenothiazine

C13H9BrN2O2S — CID 12726104

IUPAC7-bromo-10-methyl-2-nitrophenothiazine
SMILESCN1c2ccc(Br)cc2Sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H9BrN2O2S/c1-15-10-4-2-8(14)6-13(10)19-12-5-3-9(16(17)18)7-11(12)15/h2-7H,1H3
InChIKeyABUPOTNZFPHTDK-UHFFFAOYSA-N
MW337.20 g/mol
LogP4.59
Rot. Bonds1

About 7-bromo-10-methyl-2-nitrophenothiazine

7-bromo-10-methyl-2-nitrophenothiazine (PubChem CID 12726104) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 7-bromo-10-methyl-2-nitrophenothiazine.

Molecular Properties

Compound Name7-bromo-10-methyl-2-nitrophenothiazine
PubChem CID12726104
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name7-bromo-10-methyl-2-nitrophenothiazine
SMILESCN1c2ccc(Br)cc2Sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H9BrN2O2S/c1-15-10-4-2-8(14)6-13(10)19-12-5-3-9(16(17)18)7-11(12)15/h2-7H,1H3
InChIKeyABUPOTNZFPHTDK-UHFFFAOYSA-N
XLogP4.59
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.59
H-Bond Donors ≤ 50
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 7-bromo-10-methyl-2-nitrophenothiazine?
The IUPAC name of 7-bromo-10-methyl-2-nitrophenothiazine (CID 12726104) is 7-bromo-10-methyl-2-nitrophenothiazine.
What is the SMILES notation for 7-bromo-10-methyl-2-nitrophenothiazine?
The canonical SMILES for 7-bromo-10-methyl-2-nitrophenothiazine is CN1c2ccc(Br)cc2Sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 7-bromo-10-methyl-2-nitrophenothiazine?
The InChIKey is ABUPOTNZFPHTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c1-15-10-4-2-8(14)6-13(10)19-12-5-3-9(16(17)18)7-11(12)15/h2-7H,1H3.
What are the key properties of 7-bromo-10-methyl-2-nitrophenothiazine?
7-bromo-10-methyl-2-nitrophenothiazine has a molecular weight of 337.20 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-10-methyl-2-nitrophenothiazine is sourced from PubChem (CID 12726104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).