5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile

C11H9BrN2O3S — CID 82707967

IUPAC5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(Br)cc2C#N)S1(=O)=O
InChIInChI=1S/C11H9BrN2O3S/c1-11(2)10(15)14(18(11,16)17)9-4-3-8(12)5-7(9)6-13/h3-5H,1-2H3
InChIKeyXCABHPBLSHMZQB-UHFFFAOYSA-N
MW329.18 g/mol
LogP1.78
Rot. Bonds1

About 5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile

5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile (PubChem CID 82707967) has the molecular formula C11H9BrN2O3S and a molecular weight of 329.18 g/mol. Its IUPAC name is 5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile
PubChem CID82707967
Molecular FormulaC11H9BrN2O3S
Molecular Weight329.18 g/mol
Exact Mass327.95
IUPAC Name5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(Br)cc2C#N)S1(=O)=O
InChIInChI=1S/C11H9BrN2O3S/c1-11(2)10(15)14(18(11,16)17)9-4-3-8(12)5-7(9)6-13/h3-5H,1-2H3
InChIKeyXCABHPBLSHMZQB-UHFFFAOYSA-N
XLogP1.78
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile (CID 82707967) is 5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile is CC1(C)C(=O)N(c2ccc(Br)cc2C#N)S1(=O)=O.
What is the InChIKey of 5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile?
The InChIKey is XCABHPBLSHMZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3S/c1-11(2)10(15)14(18(11,16)17)9-4-3-8(12)5-7(9)6-13/h3-5H,1-2H3.
What are the key properties of 5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile?
5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile has a molecular weight of 329.18 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile is sourced from PubChem (CID 82707967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).