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

C10H9BrN2O2S — CID 107796158

IUPAC3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCS2(=O)=O)c(Br)c1
InChIInChI=1S/C10H9BrN2O2S/c11-9-6-8(7-12)2-3-10(9)13-4-1-5-16(13,14)15/h2-3,6H,1,4-5H2
InChIKeyJKJHYCRFYVBZRM-UHFFFAOYSA-N
MW301.17 g/mol
LogP1.86
Rot. Bonds1

About 3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile

3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile (PubChem CID 107796158) has the molecular formula C10H9BrN2O2S and a molecular weight of 301.17 g/mol. Its IUPAC name is 3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
PubChem CID107796158
Molecular FormulaC10H9BrN2O2S
Molecular Weight301.17 g/mol
Exact Mass299.96
IUPAC Name3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
SMILESN#Cc1ccc(N2CCCS2(=O)=O)c(Br)c1
InChIInChI=1S/C10H9BrN2O2S/c11-9-6-8(7-12)2-3-10(9)13-4-1-5-16(13,14)15/h2-3,6H,1,4-5H2
InChIKeyJKJHYCRFYVBZRM-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

2-(2-bromo-4-fluorophenyl)-1,2-thiazolidine 1,1-dioxide
CID 28939241
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2-(2-bromo-4-methylphenyl)thiazinane 1,1-dioxide
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3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
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4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile
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3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile
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1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide
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CID 117015258

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile (CID 107796158) is 3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile is N#Cc1ccc(N2CCCS2(=O)=O)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile?
The InChIKey is JKJHYCRFYVBZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S/c11-9-6-8(7-12)2-3-10(9)13-4-1-5-16(13,14)15/h2-3,6H,1,4-5H2.
What are the key properties of 3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile?
3-bromo-4-(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 3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile is sourced from PubChem (CID 107796158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).