3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile

C13H7ClINS — CID 76945286

IUPAC3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=C(Cl)c1cccc(I)c1)c1cccs1
InChIInChI=1S/C13H7ClINS/c14-13(9-3-1-4-10(15)7-9)11(8-16)12-5-2-6-17-12/h1-7H
InChIKeyGZCJVKFEIAXAAH-UHFFFAOYSA-N
MW371.63 g/mol
LogP4.98
Rot. Bonds2

About 3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile

3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 76945286) has the molecular formula C13H7ClINS and a molecular weight of 371.63 g/mol. Its IUPAC name is 3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID76945286
Molecular FormulaC13H7ClINS
Molecular Weight371.63 g/mol
Exact Mass370.90
IUPAC Name3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#CC(=C(Cl)c1cccc(I)c1)c1cccs1
InChIInChI=1S/C13H7ClINS/c14-13(9-3-1-4-10(15)7-9)11(8-16)12-5-2-6-17-12/h1-7H
InChIKeyGZCJVKFEIAXAAH-UHFFFAOYSA-N
XLogP4.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.63
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile (CID 76945286) is 3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile is N#CC(=C(Cl)c1cccc(I)c1)c1cccs1.
What is the InChIKey of 3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is GZCJVKFEIAXAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClINS/c14-13(9-3-1-4-10(15)7-9)11(8-16)12-5-2-6-17-12/h1-7H.
What are the key properties of 3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile?
3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 371.63 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 76945286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).