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

C13H7Cl2NS — CID 102248637

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

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

(Z)-2-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 102248637) has the molecular formula C13H7Cl2NS and a molecular weight of 280.18 g/mol. Its IUPAC name is (Z)-2-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-enenitrile
PubChem CID102248637
Molecular FormulaC13H7Cl2NS
Molecular Weight280.18 g/mol
Exact Mass278.97
IUPAC Name(Z)-2-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccs1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H7Cl2NS/c14-12-4-3-9(7-13(12)15)10(8-16)6-11-2-1-5-17-11/h1-7H/b10-6+
InChIKeyRFMYMTPKPHNBLE-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

(Z)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 12043333
(E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 5378071
2-[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 4089006
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
CID 2959134
(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride
CID 15335281
2-(5-acetylthiophen-2-yl)-3-thiophen-2-ylprop-2-enenitrile
CID 3833852
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 2753834
2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 4102710
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dichlorobenzoate
CID 39115430
(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile
CID 100999690
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-thiophen-2-ylprop-2-enenitrile
CID 135454464
(2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile
CID 11275506

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-enenitrile (CID 102248637) is (Z)-2-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1cccs1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (Z)-2-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is RFMYMTPKPHNBLE-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H7Cl2NS/c14-12-4-3-9(7-13(12)15)10(8-16)6-11-2-1-5-17-11/h1-7H/b10-6+.
What are the key properties of (Z)-2-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-enenitrile?
(Z)-2-(3,4-dichlorophenyl)-3-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 (Z)-2-(3,4-dichlorophenyl)-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 102248637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).