2-(2,2-dichloroethenyl)-5-nitrothiophene

C6H3Cl2NO2S — CID 1086326

IUPAC2-(2,2-dichloroethenyl)-5-nitrothiophene
SMILESO=[N+]([O-])c1ccc(C=C(Cl)Cl)s1
InChIInChI=1S/C6H3Cl2NO2S/c7-5(8)3-4-1-2-6(12-4)9(10)11/h1-3H
InChIKeyARKDPJUUWFTXNH-UHFFFAOYSA-N
MW224.07 g/mol
LogP3.43
Rot. Bonds2

About 2-(2,2-dichloroethenyl)-5-nitrothiophene

2-(2,2-dichloroethenyl)-5-nitrothiophene (PubChem CID 1086326) has the molecular formula C6H3Cl2NO2S and a molecular weight of 224.07 g/mol. Its IUPAC name is 2-(2,2-dichloroethenyl)-5-nitrothiophene.

Molecular Properties

Compound Name2-(2,2-dichloroethenyl)-5-nitrothiophene
PubChem CID1086326
Molecular FormulaC6H3Cl2NO2S
Molecular Weight224.07 g/mol
Exact Mass222.93
IUPAC Name2-(2,2-dichloroethenyl)-5-nitrothiophene
SMILESO=[N+]([O-])c1ccc(C=C(Cl)Cl)s1
InChIInChI=1S/C6H3Cl2NO2S/c7-5(8)3-4-1-2-6(12-4)9(10)11/h1-3H
InChIKeyARKDPJUUWFTXNH-UHFFFAOYSA-N
XLogP3.43
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.07
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dichloroethenyl)-5-nitrothiophene?
The IUPAC name of 2-(2,2-dichloroethenyl)-5-nitrothiophene (CID 1086326) is 2-(2,2-dichloroethenyl)-5-nitrothiophene.
What is the SMILES notation for 2-(2,2-dichloroethenyl)-5-nitrothiophene?
The canonical SMILES for 2-(2,2-dichloroethenyl)-5-nitrothiophene is O=[N+]([O-])c1ccc(C=C(Cl)Cl)s1.
What is the InChIKey of 2-(2,2-dichloroethenyl)-5-nitrothiophene?
The InChIKey is ARKDPJUUWFTXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2NO2S/c7-5(8)3-4-1-2-6(12-4)9(10)11/h1-3H.
What are the key properties of 2-(2,2-dichloroethenyl)-5-nitrothiophene?
2-(2,2-dichloroethenyl)-5-nitrothiophene has a molecular weight of 224.07 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dichloroethenyl)-5-nitrothiophene is sourced from PubChem (CID 1086326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).