3,7-dibromo-10H-phenothiazine

C12H7Br2NS — CID 3547115

IUPAC3,7-dibromo-10H-phenothiazine
SMILESBrc1ccc2c(c1)Sc1cc(Br)ccc1N2
InChIInChI=1S/C12H7Br2NS/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6,15H
InChIKeyNVORBAXCWWFMSA-UHFFFAOYSA-N
MW357.07 g/mol
LogP5.42
Rot. Bonds

About 3,7-dibromo-10H-phenothiazine

3,7-dibromo-10H-phenothiazine (PubChem CID 3547115) has the molecular formula C12H7Br2NS and a molecular weight of 357.07 g/mol. Its IUPAC name is 3,7-dibromo-10H-phenothiazine.

Molecular Properties

Compound Name3,7-dibromo-10H-phenothiazine
PubChem CID3547115
Molecular FormulaC12H7Br2NS
Molecular Weight357.07 g/mol
Exact Mass354.87
IUPAC Name3,7-dibromo-10H-phenothiazine
SMILESBrc1ccc2c(c1)Sc1cc(Br)ccc1N2
InChIInChI=1S/C12H7Br2NS/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6,15H
InChIKeyNVORBAXCWWFMSA-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.07
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-10H-phenothiazine?
The IUPAC name of 3,7-dibromo-10H-phenothiazine (CID 3547115) is 3,7-dibromo-10H-phenothiazine.
What is the SMILES notation for 3,7-dibromo-10H-phenothiazine?
The canonical SMILES for 3,7-dibromo-10H-phenothiazine is Brc1ccc2c(c1)Sc1cc(Br)ccc1N2.
What is the InChIKey of 3,7-dibromo-10H-phenothiazine?
The InChIKey is NVORBAXCWWFMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2NS/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6,15H.
What are the key properties of 3,7-dibromo-10H-phenothiazine?
3,7-dibromo-10H-phenothiazine has a molecular weight of 357.07 g/mol, XLogP of 5.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-10H-phenothiazine is sourced from PubChem (CID 3547115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).