3-(2-nitrobut-1-enyl)thiophene

C8H9NO2S — CID 76913024

IUPAC3-(2-nitrobut-1-enyl)thiophene
SMILESCCC(=Cc1ccsc1)[N+](=O)[O-]
InChIInChI=1S/C8H9NO2S/c1-2-8(9(10)11)5-7-3-4-12-6-7/h3-6H,2H2,1H3
InChIKeyJKMBEVQTRPLCTE-UHFFFAOYSA-N
MW183.23 g/mol
LogP2.78
Rot. Bonds3

About 3-(2-nitrobut-1-enyl)thiophene

3-(2-nitrobut-1-enyl)thiophene (PubChem CID 76913024) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 3-(2-nitrobut-1-enyl)thiophene.

Molecular Properties

Compound Name3-(2-nitrobut-1-enyl)thiophene
PubChem CID76913024
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name3-(2-nitrobut-1-enyl)thiophene
SMILESCCC(=Cc1ccsc1)[N+](=O)[O-]
InChIInChI=1S/C8H9NO2S/c1-2-8(9(10)11)5-7-3-4-12-6-7/h3-6H,2H2,1H3
InChIKeyJKMBEVQTRPLCTE-UHFFFAOYSA-N
XLogP2.78
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 52.78
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 3-(2-nitrobut-1-enyl)thiophene?
The IUPAC name of 3-(2-nitrobut-1-enyl)thiophene (CID 76913024) is 3-(2-nitrobut-1-enyl)thiophene.
What is the SMILES notation for 3-(2-nitrobut-1-enyl)thiophene?
The canonical SMILES for 3-(2-nitrobut-1-enyl)thiophene is CCC(=Cc1ccsc1)[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrobut-1-enyl)thiophene?
The InChIKey is JKMBEVQTRPLCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-2-8(9(10)11)5-7-3-4-12-6-7/h3-6H,2H2,1H3.
What are the key properties of 3-(2-nitrobut-1-enyl)thiophene?
3-(2-nitrobut-1-enyl)thiophene has a molecular weight of 183.23 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrobut-1-enyl)thiophene is sourced from PubChem (CID 76913024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).