4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile

C10H9BrN2O2S — CID 107798481

IUPAC4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCCS1(=O)=O
InChIInChI=1S/C10H9BrN2O2S/c11-9-3-2-8(7-12)10(6-9)13-4-1-5-16(13,14)15/h2-3,6H,1,4-5H2
InChIKeyDRSKUMVCPDBCLJ-UHFFFAOYSA-N
MW301.17 g/mol
LogP1.86
Rot. Bonds1

About 4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile

4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile (PubChem CID 107798481) has the molecular formula C10H9BrN2O2S and a molecular weight of 301.17 g/mol. Its IUPAC name is 4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
PubChem CID107798481
Molecular FormulaC10H9BrN2O2S
Molecular Weight301.17 g/mol
Exact Mass299.96
IUPAC Name4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCCS1(=O)=O
InChIInChI=1S/C10H9BrN2O2S/c11-9-3-2-8(7-12)10(6-9)13-4-1-5-16(13,14)15/h2-3,6H,1,4-5H2
InChIKeyDRSKUMVCPDBCLJ-UHFFFAOYSA-N
XLogP1.86
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzene-1,2-dicarbonitrile
CID 107796090
3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
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2-(azocan-1-yl)-4-bromobenzonitrile
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2-(2-bromo-4-fluorophenyl)-1,2-thiazolidine 1,1-dioxide
CID 28939241
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile
CID 114901484
4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
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4-bromo-2-(4-ethylpiperazin-1-yl)benzonitrile
CID 112694664
2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
CID 112694717
1-(5-bromo-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 114901547
4-bromo-2-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)benzonitrile
CID 107801525
4-bromo-2-(1,2,4-triazol-4-yl)benzonitrile
CID 84706834
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CID 107841842

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile?
The IUPAC name of 4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile (CID 107798481) is 4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile is N#Cc1ccc(Br)cc1N1CCCS1(=O)=O.
What is the InChIKey of 4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile?
The InChIKey is DRSKUMVCPDBCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S/c11-9-3-2-8(7-12)10(6-9)13-4-1-5-16(13,14)15/h2-3,6H,1,4-5H2.
What are the key properties of 4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile?
4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile has a molecular weight of 301.17 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile is sourced from PubChem (CID 107798481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).