2-bromo-1-(5-nitrofuran-2-yl)ethanone

C6H4BrNO4 — CID 11241786

IUPAC2-bromo-1-(5-nitrofuran-2-yl)ethanone
SMILESO=C(CBr)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C6H4BrNO4/c7-3-4(9)5-1-2-6(12-5)8(10)11/h1-2H,3H2
InChIKeyFAEDODRXBRCMDU-UHFFFAOYSA-N
MW234.00 g/mol
LogP1.77
Rot. Bonds3

About 2-bromo-1-(5-nitrofuran-2-yl)ethanone

2-bromo-1-(5-nitrofuran-2-yl)ethanone (PubChem CID 11241786) has the molecular formula C6H4BrNO4 and a molecular weight of 234.00 g/mol. Its IUPAC name is 2-bromo-1-(5-nitrofuran-2-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-nitrofuran-2-yl)ethanone
PubChem CID11241786
Molecular FormulaC6H4BrNO4
Molecular Weight234.00 g/mol
Exact Mass232.93
IUPAC Name2-bromo-1-(5-nitrofuran-2-yl)ethanone
SMILESO=C(CBr)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C6H4BrNO4/c7-3-4(9)5-1-2-6(12-5)8(10)11/h1-2H,3H2
InChIKeyFAEDODRXBRCMDU-UHFFFAOYSA-N
XLogP1.77
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.00
LogP ≤ 51.77
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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Related Compounds

5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
bis(5-nitrofuran-2-carboxylate);oxygen(2-);vanadium(4+)
CID 71731103
2-(1-bromoethenyl)-5-nitrofuran
CID 151316917
1-methyl-3-[2-(5-nitrofuran-2-yl)-2-oxoethyl]urea
CID 59095697
N-(5-bromopentyl)-5-nitrofuran-2-carboxamide
CID 107321741
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146681
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
[2-(4-bromophenyl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 1350815
(2E)-N-hydroxy-5-nitrofuran-2-carboximidoyl chloride
CID 10888748
1-amino-3-[(5-nitrofuran-2-carbonyl)amino]urea
CID 134117137
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-nitrofuran-2-yl)ethanone?
The IUPAC name of 2-bromo-1-(5-nitrofuran-2-yl)ethanone (CID 11241786) is 2-bromo-1-(5-nitrofuran-2-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-nitrofuran-2-yl)ethanone?
The canonical SMILES for 2-bromo-1-(5-nitrofuran-2-yl)ethanone is O=C(CBr)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-bromo-1-(5-nitrofuran-2-yl)ethanone?
The InChIKey is FAEDODRXBRCMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO4/c7-3-4(9)5-1-2-6(12-5)8(10)11/h1-2H,3H2.
What are the key properties of 2-bromo-1-(5-nitrofuran-2-yl)ethanone?
2-bromo-1-(5-nitrofuran-2-yl)ethanone has a molecular weight of 234.00 g/mol, XLogP of 1.77, 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-nitrofuran-2-yl)ethanone is sourced from PubChem (CID 11241786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).