2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile

C13H7BrClNS — CID 67152708

IUPAC2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc(Cl)c1)c1cscc1Br
InChIInChI=1S/C13H7BrClNS/c14-13-8-17-7-12(13)10(6-16)4-9-2-1-3-11(15)5-9/h1-5,7-8H
InChIKeyXZHSRUXTMPNLJD-UHFFFAOYSA-N
MW324.63 g/mol
LogP5.23
Rot. Bonds2

About 2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile

2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile (PubChem CID 67152708) has the molecular formula C13H7BrClNS and a molecular weight of 324.63 g/mol. Its IUPAC name is 2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile
PubChem CID67152708
Molecular FormulaC13H7BrClNS
Molecular Weight324.63 g/mol
Exact Mass322.92
IUPAC Name2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc(Cl)c1)c1cscc1Br
InChIInChI=1S/C13H7BrClNS/c14-13-8-17-7-12(13)10(6-16)4-9-2-1-3-11(15)5-9/h1-5,7-8H
InChIKeyXZHSRUXTMPNLJD-UHFFFAOYSA-N
XLogP5.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.63
LogP ≤ 55.23
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 2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile (CID 67152708) is 2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile is N#CC(=Cc1cccc(Cl)c1)c1cscc1Br.
What is the InChIKey of 2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile?
The InChIKey is XZHSRUXTMPNLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNS/c14-13-8-17-7-12(13)10(6-16)4-9-2-1-3-11(15)5-9/h1-5,7-8H.
What are the key properties of 2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile?
2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile has a molecular weight of 324.63 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-3-yl)-3-(3-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 67152708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).