(2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one

C8H3BrFNO4 — CID 99770542

IUPAC(2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one
SMILESO=C1c2cc(F)cc([N+](=O)[O-])c2O[C@H]1Br
InChIInChI=1S/C8H3BrFNO4/c9-8-6(12)4-1-3(10)2-5(11(13)14)7(4)15-8/h1-2,8H/t8-/m1/s1
InChIKeyXVBMDSVXHXVGAH-MRVPVSSYSA-N
MW276.02 g/mol
LogP2.03
Rot. Bonds1

About (2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one

(2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one (PubChem CID 99770542) has the molecular formula C8H3BrFNO4 and a molecular weight of 276.02 g/mol. Its IUPAC name is (2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one.

Molecular Properties

Compound Name(2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one
PubChem CID99770542
Molecular FormulaC8H3BrFNO4
Molecular Weight276.02 g/mol
Exact Mass274.92
IUPAC Name(2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one
SMILESO=C1c2cc(F)cc([N+](=O)[O-])c2O[C@H]1Br
InChIInChI=1S/C8H3BrFNO4/c9-8-6(12)4-1-3(10)2-5(11(13)14)7(4)15-8/h1-2,8H/t8-/m1/s1
InChIKeyXVBMDSVXHXVGAH-MRVPVSSYSA-N
XLogP2.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.02
LogP ≤ 52.03
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

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2-(2,5-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 107123867
1,3-difluoro-5-(2-nitrophenyl)benzene
CID 134598355
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CID 117280586
1-bromo-2-(difluoromethyl)-5-fluoro-3-nitrobenzene
CID 119024136
2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride
CID 120851921
5-fluoro-3-hydroxy-7-nitro-1,3-dihydroindol-2-one
CID 61361234
2-bromo-1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 53441697
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CID 171011427
6-fluoro-8-nitro-2',5'-dioxospiro[2,3-dihydrochromene-4,4'-imidazolidine]-2-carboxamide
CID 14211295

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one?
The IUPAC name of (2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one (CID 99770542) is (2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one.
What is the SMILES notation for (2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one?
The canonical SMILES for (2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one is O=C1c2cc(F)cc([N+](=O)[O-])c2O[C@H]1Br.
What is the InChIKey of (2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one?
The InChIKey is XVBMDSVXHXVGAH-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H3BrFNO4/c9-8-6(12)4-1-3(10)2-5(11(13)14)7(4)15-8/h1-2,8H/t8-/m1/s1.
What are the key properties of (2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one?
(2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one has a molecular weight of 276.02 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-5-fluoro-7-nitro-1-benzofuran-3-one is sourced from PubChem (CID 99770542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).