2-[(4-bromothiophen-2-yl)methylidene]propanedinitrile

C8H3BrN2S — CID 710324

IUPAC2-[(4-bromothiophen-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc(Br)cs1
InChIInChI=1S/C8H3BrN2S/c9-7-2-8(12-5-7)1-6(3-10)4-11/h1-2,5H
InChIKeyGJASMJQSGRATBE-UHFFFAOYSA-N
MW239.10 g/mol
LogP2.94
Rot. Bonds1

About 2-[(4-bromothiophen-2-yl)methylidene]propanedinitrile

2-[(4-bromothiophen-2-yl)methylidene]propanedinitrile (PubChem CID 710324) has the molecular formula C8H3BrN2S and a molecular weight of 239.10 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methylidene]propanedinitrile
PubChem CID710324
Molecular FormulaC8H3BrN2S
Molecular Weight239.10 g/mol
Exact Mass237.92
IUPAC Name2-[(4-bromothiophen-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc(Br)cs1
InChIInChI=1S/C8H3BrN2S/c9-7-2-8(12-5-7)1-6(3-10)4-11/h1-2,5H
InChIKeyGJASMJQSGRATBE-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
2-(1-Thiophen-2-YL-ethylidene)-malononitrile
CID 263650
4-Bromothiophene-2-carbonitrile
CID 14292355
5-Bromothiophene-2-carbonitrile
CID 3595059
2-(4-Bromothiophen-2-yl)acetonitrile
CID 15386016
2-(3-Bromothiophen-2-yl)acetonitrile
CID 18628861
5-Bromo-4-methylthiophene-2-carbonitrile
CID 21986234
4,5-Dibromothiophene-2-carbonitrile
CID 23262276
3,5-Dibromothiophene-2-carbonitrile
CID 66596751
3-Bromo-5-methylthiophene-2-carbonitrile
CID 69107988
2-[(3-Bromothiophen-2-yl)methylidene]propanedinitrile
CID 2741115

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methylidene]propanedinitrile (CID 710324) is 2-[(4-bromothiophen-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methylidene]propanedinitrile?
The InChIKey is GJASMJQSGRATBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrN2S/c9-7-2-8(12-5-7)1-6(3-10)4-11/h1-2,5H.
What are the key properties of 2-[(4-bromothiophen-2-yl)methylidene]propanedinitrile?
2-[(4-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-[(4-bromothiophen-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 710324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).