8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile

C12H6BrN3OS — CID 23341984

IUPAC8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)Sc1cc(Br)ccc1N2
InChIInChI=1S/C12H6BrN3OS/c13-6-1-2-8-9(3-6)18-10-5-15-12(17)7(4-14)11(10)16-8/h1-3,5,16H,(H,15,17)
InChIKeyXZQQYJRGYOQWMP-UHFFFAOYSA-N
MW320.17 g/mol
LogP3.22
Rot. Bonds

About 8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile

8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (PubChem CID 23341984) has the molecular formula C12H6BrN3OS and a molecular weight of 320.17 g/mol. Its IUPAC name is 8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.

Molecular Properties

Compound Name8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
PubChem CID23341984
Molecular FormulaC12H6BrN3OS
Molecular Weight320.17 g/mol
Exact Mass318.94
IUPAC Name8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)Sc1cc(Br)ccc1N2
InChIInChI=1S/C12H6BrN3OS/c13-6-1-2-8-9(3-6)18-10-5-15-12(17)7(4-14)11(10)16-8/h1-3,5,16H,(H,15,17)
InChIKeyXZQQYJRGYOQWMP-UHFFFAOYSA-N
XLogP3.22
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The IUPAC name of 8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (CID 23341984) is 8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.
What is the SMILES notation for 8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The canonical SMILES for 8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is N#Cc1c2c(c[nH]c1=O)Sc1cc(Br)ccc1N2.
What is the InChIKey of 8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The InChIKey is XZQQYJRGYOQWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrN3OS/c13-6-1-2-8-9(3-6)18-10-5-15-12(17)7(4-14)11(10)16-8/h1-3,5,16H,(H,15,17).
What are the key properties of 8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile has a molecular weight of 320.17 g/mol, XLogP of 3.22, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is sourced from PubChem (CID 23341984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).