(E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile

C13H7Cl2NS — CID 80642554

IUPAC(E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile
SMILESN#C/C(=C(/Cl)c1sccc1Cl)c1ccccc1
InChIInChI=1S/C13H7Cl2NS/c14-11-6-7-17-13(11)12(15)10(8-16)9-4-2-1-3-5-9/h1-7H/b12-10-
InChIKeyMYORKVGXPLOCES-BENRWUELSA-N
MW280.18 g/mol
LogP5.03
Rot. Bonds2

About (E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile

(E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile (PubChem CID 80642554) has the molecular formula C13H7Cl2NS and a molecular weight of 280.18 g/mol. Its IUPAC name is (E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile
PubChem CID80642554
Molecular FormulaC13H7Cl2NS
Molecular Weight280.18 g/mol
Exact Mass278.97
IUPAC Name(E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile
SMILESN#C/C(=C(/Cl)c1sccc1Cl)c1ccccc1
InChIInChI=1S/C13H7Cl2NS/c14-11-6-7-17-13(11)12(15)10(8-16)9-4-2-1-3-5-9/h1-7H/b12-10-
InChIKeyMYORKVGXPLOCES-BENRWUELSA-N
XLogP5.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.18
LogP ≤ 55.03
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

(Z)-3-chloro-2,3-diphenylprop-2-enenitrile
CID 21395317
(Z)-3-chloro-3-(3-chloro-2-methylphenyl)-2-phenylprop-2-enenitrile
CID 107097444
3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile
CID 54029927
3-chloro-3-(4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 54258462
(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile
CID 134893810
(Z)-3-chloro-3-(3-chloro-5-methylphenyl)-2-phenylprop-2-enenitrile
CID 81323269
3-chloro-N-(2-cyanophenyl)-N-methylthiophene-2-carboxamide
CID 80644312
3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile
CID 79217106
3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile
CID 76922529
3-chloro-3-(2-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 76922450
3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 80644592
3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile
CID 76922556

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile (CID 80642554) is (E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile is N#C/C(=C(/Cl)c1sccc1Cl)c1ccccc1.
What is the InChIKey of (E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile?
The InChIKey is MYORKVGXPLOCES-BENRWUELSA-N. The full InChI is InChI=1S/C13H7Cl2NS/c14-11-6-7-17-13(11)12(15)10(8-16)9-4-2-1-3-5-9/h1-7H/b12-10-.
What are the key properties of (E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile?
(E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile has a molecular weight of 280.18 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 80642554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).