2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile

C13H12BrNO3S — CID 64905786

IUPAC2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCS(=O)(=O)C1)c1cccc(Br)c1
InChIInChI=1S/C13H12BrNO3S/c14-11-3-1-2-9(6-11)12(7-15)13(16)10-4-5-19(17,18)8-10/h1-3,6,10,12H,4-5,8H2
InChIKeyLAFGIWGHBRVWJI-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.06
Rot. Bonds3

About 2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile

2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile (PubChem CID 64905786) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
PubChem CID64905786
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Name2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCS(=O)(=O)C1)c1cccc(Br)c1
InChIInChI=1S/C13H12BrNO3S/c14-11-3-1-2-9(6-11)12(7-15)13(16)10-4-5-19(17,18)8-10/h1-3,6,10,12H,4-5,8H2
InChIKeyLAFGIWGHBRVWJI-UHFFFAOYSA-N
XLogP2.06
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 64905176
2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55131018
2-(3-bromophenyl)-3-(2,2-dimethylcyclohexyl)-3-oxopropanenitrile
CID 107179053
2-(3-bromophenyl)-3-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43560768
(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile
CID 93260173
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516
3-(1,1-dioxothiolan-3-yl)-2-methyl-3-oxopropanenitrile
CID 64905584
2-(5-chloro-2-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile
CID 64905376
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
2-(3-bromophenyl)-3-oxo-3-(2,4,6-trimethylphenyl)propanenitrile
CID 43560769
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
2-(3-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096954

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile (CID 64905786) is 2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile is N#CC(C(=O)C1CCS(=O)(=O)C1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile?
The InChIKey is LAFGIWGHBRVWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c14-11-3-1-2-9(6-11)12(7-15)13(16)10-4-5-19(17,18)8-10/h1-3,6,10,12H,4-5,8H2.
What are the key properties of 2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile?
2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile has a molecular weight of 342.21 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(1,1-dioxothiolan-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 64905786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).