(E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile

C13H7Cl2NS — CID 5378071

IUPAC(E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)c(Cl)c1)c1cccs1
InChIInChI=1S/C13H7Cl2NS/c14-11-4-3-9(7-12(11)15)6-10(8-16)13-2-1-5-17-13/h1-7H/b10-6+
InChIKeySCZUOCFBCPROIJ-UXBLZVDNSA-N
MW280.18 g/mol
LogP5.12
Rot. Bonds2

About (E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile

(E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 5378071) has the molecular formula C13H7Cl2NS and a molecular weight of 280.18 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID5378071
Molecular FormulaC13H7Cl2NS
Molecular Weight280.18 g/mol
Exact Mass278.97
IUPAC Name(E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)c(Cl)c1)c1cccs1
InChIInChI=1S/C13H7Cl2NS/c14-11-4-3-9(7-12(11)15)6-10(8-16)13-2-1-5-17-13/h1-7H/b10-6+
InChIKeySCZUOCFBCPROIJ-UXBLZVDNSA-N
XLogP5.12
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 ≤ 55.12
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

3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 90809747
2-[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 4089006
(Z)-2-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-enenitrile
CID 102248637
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 47448695
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enenitrile
CID 98114034
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136822109
(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-thiophen-2-ylprop-2-enenitrile
CID 6006016
(E)-2-thiophen-2-ylpent-2-enenitrile
CID 82074726
(E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 101407941
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 6288833
(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18292390
(E)-3-quinolin-4-yl-2-thiophen-2-ylprop-2-enenitrile
CID 11964707

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile (CID 5378071) is (E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1ccc(Cl)c(Cl)c1)c1cccs1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is SCZUOCFBCPROIJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H7Cl2NS/c14-11-4-3-9(7-12(11)15)6-10(8-16)13-2-1-5-17-13/h1-7H/b10-6+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile?
(E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 280.18 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 5378071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).