2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile

C8H3BrN2S — CID 2741115

IUPAC2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1sccc1Br
InChIInChI=1S/C8H3BrN2S/c9-7-1-2-12-8(7)3-6(4-10)5-11/h1-3H
InChIKeyFTNOTDCASXIJBO-UHFFFAOYSA-N
MW239.10 g/mol
LogP2.94
Rot. Bonds1

About 2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile

2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile (PubChem CID 2741115) has the molecular formula C8H3BrN2S and a molecular weight of 239.10 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile
PubChem CID2741115
Molecular FormulaC8H3BrN2S
Molecular Weight239.10 g/mol
Exact Mass237.92
IUPAC Name2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1sccc1Br
InChIInChI=1S/C8H3BrN2S/c9-7-1-2-12-8(7)3-6(4-10)5-11/h1-3H
InChIKeyFTNOTDCASXIJBO-UHFFFAOYSA-N
XLogP2.94
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.10
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile (CID 2741115) is 2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile?
The InChIKey is FTNOTDCASXIJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrN2S/c9-7-1-2-12-8(7)3-6(4-10)5-11/h1-3H.
What are the key properties of 2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile?
2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile has a molecular weight of 239.10 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 2741115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).