3-bromo-7-iodo-10H-phenothiazine

C12H7BrINS — CID 91344771

IUPAC3-bromo-7-iodo-10H-phenothiazine
SMILESBrc1ccc2c(c1)Sc1cc(I)ccc1N2
InChIInChI=1S/C12H7BrINS/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6,15H
InChIKeyWNVKESDPJCNBTR-UHFFFAOYSA-N
MW404.07 g/mol
LogP5.26
Rot. Bonds

About 3-bromo-7-iodo-10H-phenothiazine

3-bromo-7-iodo-10H-phenothiazine (PubChem CID 91344771) has the molecular formula C12H7BrINS and a molecular weight of 404.07 g/mol. Its IUPAC name is 3-bromo-7-iodo-10H-phenothiazine.

Molecular Properties

Compound Name3-bromo-7-iodo-10H-phenothiazine
PubChem CID91344771
Molecular FormulaC12H7BrINS
Molecular Weight404.07 g/mol
Exact Mass402.85
IUPAC Name3-bromo-7-iodo-10H-phenothiazine
SMILESBrc1ccc2c(c1)Sc1cc(I)ccc1N2
InChIInChI=1S/C12H7BrINS/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6,15H
InChIKeyWNVKESDPJCNBTR-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.07
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-iodo-10H-phenothiazine?
The IUPAC name of 3-bromo-7-iodo-10H-phenothiazine (CID 91344771) is 3-bromo-7-iodo-10H-phenothiazine.
What is the SMILES notation for 3-bromo-7-iodo-10H-phenothiazine?
The canonical SMILES for 3-bromo-7-iodo-10H-phenothiazine is Brc1ccc2c(c1)Sc1cc(I)ccc1N2.
What is the InChIKey of 3-bromo-7-iodo-10H-phenothiazine?
The InChIKey is WNVKESDPJCNBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrINS/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-bromo-7-iodo-10H-phenothiazine?
3-bromo-7-iodo-10H-phenothiazine has a molecular weight of 404.07 g/mol, XLogP of 5.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-iodo-10H-phenothiazine is sourced from PubChem (CID 91344771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).