2-bromo-1-(5-nitrothiophen-3-yl)ethanone

C6H4BrNO3S — CID 10658294

IUPAC2-bromo-1-(5-nitrothiophen-3-yl)ethanone
SMILESO=C(CBr)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C6H4BrNO3S/c7-2-5(9)4-1-6(8(10)11)12-3-4/h1,3H,2H2
InChIKeyMONHDFPMNOTTTL-UHFFFAOYSA-N
MW250.07 g/mol
LogP2.23
Rot. Bonds3

About 2-bromo-1-(5-nitrothiophen-3-yl)ethanone

2-bromo-1-(5-nitrothiophen-3-yl)ethanone (PubChem CID 10658294) has the molecular formula C6H4BrNO3S and a molecular weight of 250.07 g/mol. Its IUPAC name is 2-bromo-1-(5-nitrothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-nitrothiophen-3-yl)ethanone
PubChem CID10658294
Molecular FormulaC6H4BrNO3S
Molecular Weight250.07 g/mol
Exact Mass248.91
IUPAC Name2-bromo-1-(5-nitrothiophen-3-yl)ethanone
SMILESO=C(CBr)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C6H4BrNO3S/c7-2-5(9)4-1-6(8(10)11)12-3-4/h1,3H,2H2
InChIKeyMONHDFPMNOTTTL-UHFFFAOYSA-N
XLogP2.23
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-nitrothiophen-3-yl)ethanone?
The IUPAC name of 2-bromo-1-(5-nitrothiophen-3-yl)ethanone (CID 10658294) is 2-bromo-1-(5-nitrothiophen-3-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-nitrothiophen-3-yl)ethanone?
The canonical SMILES for 2-bromo-1-(5-nitrothiophen-3-yl)ethanone is O=C(CBr)c1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-1-(5-nitrothiophen-3-yl)ethanone?
The InChIKey is MONHDFPMNOTTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO3S/c7-2-5(9)4-1-6(8(10)11)12-3-4/h1,3H,2H2.
What are the key properties of 2-bromo-1-(5-nitrothiophen-3-yl)ethanone?
2-bromo-1-(5-nitrothiophen-3-yl)ethanone has a molecular weight of 250.07 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-nitrothiophen-3-yl)ethanone is sourced from PubChem (CID 10658294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).