2-(4-nitrobuta-1,3-dienyl)thiophene

C8H7NO2S — CID 138454152

IUPAC2-(4-nitrobuta-1,3-dienyl)thiophene
SMILESO=[N+]([O-])C=CC=Cc1cccs1
InChIInChI=1S/C8H7NO2S/c10-9(11)6-2-1-4-8-5-3-7-12-8/h1-7H
InChIKeyFBBUTSVIWXQUPS-UHFFFAOYSA-N
MW181.22 g/mol
LogP2.55
Rot. Bonds3

About 2-(4-nitrobuta-1,3-dienyl)thiophene

2-(4-nitrobuta-1,3-dienyl)thiophene (PubChem CID 138454152) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 2-(4-nitrobuta-1,3-dienyl)thiophene.

Molecular Properties

Compound Name2-(4-nitrobuta-1,3-dienyl)thiophene
PubChem CID138454152
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name2-(4-nitrobuta-1,3-dienyl)thiophene
SMILESO=[N+]([O-])C=CC=Cc1cccs1
InChIInChI=1S/C8H7NO2S/c10-9(11)6-2-1-4-8-5-3-7-12-8/h1-7H
InChIKeyFBBUTSVIWXQUPS-UHFFFAOYSA-N
XLogP2.55
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 52.55
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrobuta-1,3-dienyl)thiophene?
The IUPAC name of 2-(4-nitrobuta-1,3-dienyl)thiophene (CID 138454152) is 2-(4-nitrobuta-1,3-dienyl)thiophene.
What is the SMILES notation for 2-(4-nitrobuta-1,3-dienyl)thiophene?
The canonical SMILES for 2-(4-nitrobuta-1,3-dienyl)thiophene is O=[N+]([O-])C=CC=Cc1cccs1.
What is the InChIKey of 2-(4-nitrobuta-1,3-dienyl)thiophene?
The InChIKey is FBBUTSVIWXQUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c10-9(11)6-2-1-4-8-5-3-7-12-8/h1-7H.
What are the key properties of 2-(4-nitrobuta-1,3-dienyl)thiophene?
2-(4-nitrobuta-1,3-dienyl)thiophene has a molecular weight of 181.22 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrobuta-1,3-dienyl)thiophene is sourced from PubChem (CID 138454152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).