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

C6H4BrNO3S — CID 83679768

IUPAC1-(2-bromo-5-nitrothiophen-3-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])sc1Br
InChIInChI=1S/C6H4BrNO3S/c1-3(9)4-2-5(8(10)11)12-6(4)7/h2H,1H3
InChIKeyULPFBNFJPFWYAS-UHFFFAOYSA-N
MW250.07 g/mol
LogP2.62
Rot. Bonds2

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

1-(2-bromo-5-nitrothiophen-3-yl)ethanone (PubChem CID 83679768) has the molecular formula C6H4BrNO3S and a molecular weight of 250.07 g/mol. Its IUPAC name is 1-(2-bromo-5-nitrothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-5-nitrothiophen-3-yl)ethanone
PubChem CID83679768
Molecular FormulaC6H4BrNO3S
Molecular Weight250.07 g/mol
Exact Mass248.91
IUPAC Name1-(2-bromo-5-nitrothiophen-3-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])sc1Br
InChIInChI=1S/C6H4BrNO3S/c1-3(9)4-2-5(8(10)11)12-6(4)7/h2H,1H3
InChIKeyULPFBNFJPFWYAS-UHFFFAOYSA-N
XLogP2.62
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(2-bromo-5-nitrothiophen-3-yl)ethanone?
The IUPAC name of 1-(2-bromo-5-nitrothiophen-3-yl)ethanone (CID 83679768) is 1-(2-bromo-5-nitrothiophen-3-yl)ethanone.
What is the SMILES notation for 1-(2-bromo-5-nitrothiophen-3-yl)ethanone?
The canonical SMILES for 1-(2-bromo-5-nitrothiophen-3-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])sc1Br.
What is the InChIKey of 1-(2-bromo-5-nitrothiophen-3-yl)ethanone?
The InChIKey is ULPFBNFJPFWYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO3S/c1-3(9)4-2-5(8(10)11)12-6(4)7/h2H,1H3.
What are the key properties of 1-(2-bromo-5-nitrothiophen-3-yl)ethanone?
1-(2-bromo-5-nitrothiophen-3-yl)ethanone has a molecular weight of 250.07 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-nitrothiophen-3-yl)ethanone is sourced from PubChem (CID 83679768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).