4-bromo-2-(2-nitroprop-1-enyl)thiophene

C7H6BrNO2S — CID 2732364

IUPAC4-bromo-2-(2-nitroprop-1-enyl)thiophene
SMILESCC(=Cc1cc(Br)cs1)[N+](=O)[O-]
InChIInChI=1S/C7H6BrNO2S/c1-5(9(10)11)2-7-3-6(8)4-12-7/h2-4H,1H3
InChIKeyDEFWRSIMNNRSKK-UHFFFAOYSA-N
MW248.10 g/mol
LogP3.15
Rot. Bonds2

About 4-bromo-2-(2-nitroprop-1-enyl)thiophene

4-bromo-2-(2-nitroprop-1-enyl)thiophene (PubChem CID 2732364) has the molecular formula C7H6BrNO2S and a molecular weight of 248.10 g/mol. Its IUPAC name is 4-bromo-2-(2-nitroprop-1-enyl)thiophene.

Molecular Properties

Compound Name4-bromo-2-(2-nitroprop-1-enyl)thiophene
PubChem CID2732364
Molecular FormulaC7H6BrNO2S
Molecular Weight248.10 g/mol
Exact Mass246.93
IUPAC Name4-bromo-2-(2-nitroprop-1-enyl)thiophene
SMILESCC(=Cc1cc(Br)cs1)[N+](=O)[O-]
InChIInChI=1S/C7H6BrNO2S/c1-5(9(10)11)2-7-3-6(8)4-12-7/h2-4H,1H3
InChIKeyDEFWRSIMNNRSKK-UHFFFAOYSA-N
XLogP3.15
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 53.15
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 4-bromo-2-(2-nitroprop-1-enyl)thiophene?
The IUPAC name of 4-bromo-2-(2-nitroprop-1-enyl)thiophene (CID 2732364) is 4-bromo-2-(2-nitroprop-1-enyl)thiophene.
What is the SMILES notation for 4-bromo-2-(2-nitroprop-1-enyl)thiophene?
The canonical SMILES for 4-bromo-2-(2-nitroprop-1-enyl)thiophene is CC(=Cc1cc(Br)cs1)[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-(2-nitroprop-1-enyl)thiophene?
The InChIKey is DEFWRSIMNNRSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2S/c1-5(9(10)11)2-7-3-6(8)4-12-7/h2-4H,1H3.
What are the key properties of 4-bromo-2-(2-nitroprop-1-enyl)thiophene?
4-bromo-2-(2-nitroprop-1-enyl)thiophene has a molecular weight of 248.10 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-nitroprop-1-enyl)thiophene is sourced from PubChem (CID 2732364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).