2-bromo-5-(2-nitroprop-1-enyl)thiophene

C7H6BrNO2S — CID 2731247

IUPAC2-bromo-5-(2-nitroprop-1-enyl)thiophene
SMILESCC(=Cc1ccc(Br)s1)[N+](=O)[O-]
InChIInChI=1S/C7H6BrNO2S/c1-5(9(10)11)4-6-2-3-7(8)12-6/h2-4H,1H3
InChIKeyUHUDRXOZKDYQCP-UHFFFAOYSA-N
MW248.10 g/mol
LogP3.15
Rot. Bonds2

About 2-bromo-5-(2-nitroprop-1-enyl)thiophene

2-bromo-5-(2-nitroprop-1-enyl)thiophene (PubChem CID 2731247) has the molecular formula C7H6BrNO2S and a molecular weight of 248.10 g/mol. Its IUPAC name is 2-bromo-5-(2-nitroprop-1-enyl)thiophene.

Molecular Properties

Compound Name2-bromo-5-(2-nitroprop-1-enyl)thiophene
PubChem CID2731247
Molecular FormulaC7H6BrNO2S
Molecular Weight248.10 g/mol
Exact Mass246.93
IUPAC Name2-bromo-5-(2-nitroprop-1-enyl)thiophene
SMILESCC(=Cc1ccc(Br)s1)[N+](=O)[O-]
InChIInChI=1S/C7H6BrNO2S/c1-5(9(10)11)4-6-2-3-7(8)12-6/h2-4H,1H3
InChIKeyUHUDRXOZKDYQCP-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 2-bromo-5-(2-nitroprop-1-enyl)thiophene?
The IUPAC name of 2-bromo-5-(2-nitroprop-1-enyl)thiophene (CID 2731247) is 2-bromo-5-(2-nitroprop-1-enyl)thiophene.
What is the SMILES notation for 2-bromo-5-(2-nitroprop-1-enyl)thiophene?
The canonical SMILES for 2-bromo-5-(2-nitroprop-1-enyl)thiophene is CC(=Cc1ccc(Br)s1)[N+](=O)[O-].
What is the InChIKey of 2-bromo-5-(2-nitroprop-1-enyl)thiophene?
The InChIKey is UHUDRXOZKDYQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2S/c1-5(9(10)11)4-6-2-3-7(8)12-6/h2-4H,1H3.
What are the key properties of 2-bromo-5-(2-nitroprop-1-enyl)thiophene?
2-bromo-5-(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 2-bromo-5-(2-nitroprop-1-enyl)thiophene is sourced from PubChem (CID 2731247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).