3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile

C13H8BrNS — CID 90809747

IUPAC3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C13H8BrNS/c14-12-5-3-10(4-6-12)8-11(9-15)13-2-1-7-16-13/h1-8H
InChIKeyJIRBNXKWCKGJLI-UHFFFAOYSA-N
MW290.19 g/mol
LogP4.57
Rot. Bonds2

About 3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile

3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 90809747) has the molecular formula C13H8BrNS and a molecular weight of 290.19 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID90809747
Molecular FormulaC13H8BrNS
Molecular Weight290.19 g/mol
Exact Mass288.96
IUPAC Name3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccc(Br)cc1)c1cccs1
InChIInChI=1S/C13H8BrNS/c14-12-5-3-10(4-6-12)8-11(9-15)13-2-1-7-16-13/h1-8H
InChIKeyJIRBNXKWCKGJLI-UHFFFAOYSA-N
XLogP4.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 5378071
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enenitrile
CID 98114034
(Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile
CID 24740283
(E)-2-thiophen-2-ylpent-2-enenitrile
CID 82074726
(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile
CID 157252511
(E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile
CID 102263962
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 1128210
(E)-3-quinolin-4-yl-2-thiophen-2-ylprop-2-enenitrile
CID 11964707
(E)-3-(1,2-dihydroacenaphthylen-5-yl)-2-thiophen-2-ylprop-2-enenitrile
CID 102248529
(Z)-3-(4-bromophenyl)-2-(1H-indol-2-yl)prop-2-enenitrile
CID 155927977
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 6288833

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile (CID 90809747) is 3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile is N#CC(=Cc1ccc(Br)cc1)c1cccs1.
What is the InChIKey of 3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is JIRBNXKWCKGJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNS/c14-12-5-3-10(4-6-12)8-11(9-15)13-2-1-7-16-13/h1-8H.
What are the key properties of 3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile?
3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 290.19 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 90809747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).