3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile

C12H13BrN2O2S — CID 84646296

IUPAC3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile
SMILESCN1c2cc(Br)ccc2S(=O)(=O)CC1CCC#N
InChIInChI=1S/C12H13BrN2O2S/c1-15-10(3-2-6-14)8-18(16,17)12-5-4-9(13)7-11(12)15/h4-5,7,10H,2-3,8H2,1H3
InChIKeyJIDZVOICGKAECE-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.34
Rot. Bonds2

About 3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile

3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile (PubChem CID 84646296) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile
PubChem CID84646296
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile
SMILESCN1c2cc(Br)ccc2S(=O)(=O)CC1CCC#N
InChIInChI=1S/C12H13BrN2O2S/c1-15-10(3-2-6-14)8-18(16,17)12-5-4-9(13)7-11(12)15/h4-5,7,10H,2-3,8H2,1H3
InChIKeyJIDZVOICGKAECE-UHFFFAOYSA-N
XLogP2.34
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84635177
3-(5-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile
CID 84640708
2-(6-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)acetonitrile
CID 84643180
2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine
CID 84645757
2-(4,5,7-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84639504
3-(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanenitrile
CID 84639487
3-(6-bromo-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propanoic acid
CID 84646892
5-bromo-N-ethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43539624
2-(6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetonitrile
CID 84628383
6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide
CID 84644770
7-ethyl-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carbonitrile
CID 84633784
4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
CID 43153008

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile?
The IUPAC name of 3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile (CID 84646296) is 3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile.
What is the SMILES notation for 3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile?
The canonical SMILES for 3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile is CN1c2cc(Br)ccc2S(=O)(=O)CC1CCC#N.
What is the InChIKey of 3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile?
The InChIKey is JIDZVOICGKAECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-15-10(3-2-6-14)8-18(16,17)12-5-4-9(13)7-11(12)15/h4-5,7,10H,2-3,8H2,1H3.
What are the key properties of 3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile?
3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile has a molecular weight of 329.22 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-3-yl)propanenitrile is sourced from PubChem (CID 84646296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).