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

C13H8BrNS — CID 24741934

IUPAC(E)-3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(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/b11-8+
InChIKeyJIRBNXKWCKGJLI-DHZHZOJOSA-N
MW290.19 g/mol
LogP4.57
Rot. Bonds2

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

(E)-3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 24741934) has the molecular formula C13H8BrNS and a molecular weight of 290.19 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID24741934
Molecular FormulaC13H8BrNS
Molecular Weight290.19 g/mol
Exact Mass288.96
IUPAC Name(E)-3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(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/b11-8+
InChIKeyJIRBNXKWCKGJLI-DHZHZOJOSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile (CID 24741934) is (E)-3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1ccc(Br)cc1)c1cccs1.
What is the InChIKey of (E)-3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is JIRBNXKWCKGJLI-DHZHZOJOSA-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/b11-8+.
What are the key properties of (E)-3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile?
(E)-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 (E)-3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 24741934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).