2-[(5-bromothiophen-2-yl)methylidene]propanedinitrile

C8H3BrN2S — CID 708816

IUPAC2-[(5-bromothiophen-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(Br)s1
InChIInChI=1S/C8H3BrN2S/c9-8-2-1-7(12-8)3-6(4-10)5-11/h1-3H
InChIKeyGFTOPUBXWAVPQJ-UHFFFAOYSA-N
MW239.10 g/mol
LogP2.94
Rot. Bonds1

About 2-[(5-bromothiophen-2-yl)methylidene]propanedinitrile

2-[(5-bromothiophen-2-yl)methylidene]propanedinitrile (PubChem CID 708816) has the molecular formula C8H3BrN2S and a molecular weight of 239.10 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methylidene]propanedinitrile
PubChem CID708816
Molecular FormulaC8H3BrN2S
Molecular Weight239.10 g/mol
Exact Mass237.92
IUPAC Name2-[(5-bromothiophen-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(Br)s1
InChIInChI=1S/C8H3BrN2S/c9-8-2-1-7(12-8)3-6(4-10)5-11/h1-3H
InChIKeyGFTOPUBXWAVPQJ-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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Related Compounds

3-Bromothiophene-2-carbonitrile
CID 2740088
2-(Thiophen-2-yl)malononitrile
CID 34175
4-Bromothiophene-2-carbonitrile
CID 14292355
2-(5-Bromothiophen-2-yl)acetonitrile
CID 818876
5-Bromothiophene-2-carbonitrile
CID 3595059
2-((5'-Bromo-(2,2'-bithiophen)-5-yl)methylene)malononitrile
CID 85975548
[(5-Methyl-2-thienyl)methylene]methane-1,1-dicarbonitrile
CID 3728688
5-(Bromomethyl)thiophene-2-carbonitrile
CID 10560016
5-Bromo-4-methylthiophene-2-carbonitrile
CID 21986234
4,5-Dibromothiophene-2-carbonitrile
CID 23262276
3,5-Dibromothiophene-2-carbonitrile
CID 66596751
2-(5-Bromo-4-methylthiophen-2-yl)acetonitrile
CID 67119353

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methylidene]propanedinitrile (CID 708816) is 2-[(5-bromothiophen-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methylidene]propanedinitrile?
The InChIKey is GFTOPUBXWAVPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrN2S/c9-8-2-1-7(12-8)3-6(4-10)5-11/h1-3H.
What are the key properties of 2-[(5-bromothiophen-2-yl)methylidene]propanedinitrile?
2-[(5-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-[(5-bromothiophen-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 708816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).