2-(4-chlorobut-1-ynyl)-5-nitrothiophene

C8H6ClNO2S — CID 170467535

IUPAC2-(4-chlorobut-1-ynyl)-5-nitrothiophene
SMILESO=[N+]([O-])c1ccc(C#CCCCl)s1
InChIInChI=1S/C8H6ClNO2S/c9-6-2-1-3-7-4-5-8(13-7)10(11)12/h4-5H,2,6H2
InChIKeyHIKJDEMJBFOWGX-UHFFFAOYSA-N
MW215.66 g/mol
LogP2.64
Rot. Bonds2

About 2-(4-chlorobut-1-ynyl)-5-nitrothiophene

2-(4-chlorobut-1-ynyl)-5-nitrothiophene (PubChem CID 170467535) has the molecular formula C8H6ClNO2S and a molecular weight of 215.66 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-5-nitrothiophene.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-5-nitrothiophene
PubChem CID170467535
Molecular FormulaC8H6ClNO2S
Molecular Weight215.66 g/mol
Exact Mass214.98
IUPAC Name2-(4-chlorobut-1-ynyl)-5-nitrothiophene
SMILESO=[N+]([O-])c1ccc(C#CCCCl)s1
InChIInChI=1S/C8H6ClNO2S/c9-6-2-1-3-7-4-5-8(13-7)10(11)12/h4-5H,2,6H2
InChIKeyHIKJDEMJBFOWGX-UHFFFAOYSA-N
XLogP2.64
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.66
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-5-nitrothiophene?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-5-nitrothiophene (CID 170467535) is 2-(4-chlorobut-1-ynyl)-5-nitrothiophene.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-5-nitrothiophene?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-5-nitrothiophene is O=[N+]([O-])c1ccc(C#CCCCl)s1.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-5-nitrothiophene?
The InChIKey is HIKJDEMJBFOWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2S/c9-6-2-1-3-7-4-5-8(13-7)10(11)12/h4-5H,2,6H2.
What are the key properties of 2-(4-chlorobut-1-ynyl)-5-nitrothiophene?
2-(4-chlorobut-1-ynyl)-5-nitrothiophene has a molecular weight of 215.66 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-5-nitrothiophene is sourced from PubChem (CID 170467535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).