2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone

C12H6Br3NO4S — CID 81496873

IUPAC2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESO=C(COc1c(Br)cccc1[N+](=O)[O-])c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br3NO4S/c13-7-2-1-3-8(16(18)19)11(7)20-5-9(17)6-4-10(14)21-12(6)15/h1-4H,5H2
InChIKeyBVKKVXGJPJOMMA-UHFFFAOYSA-N
MW499.96 g/mol
LogP5.21
Rot. Bonds5

About 2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone

2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone (PubChem CID 81496873) has the molecular formula C12H6Br3NO4S and a molecular weight of 499.96 g/mol. Its IUPAC name is 2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
PubChem CID81496873
Molecular FormulaC12H6Br3NO4S
Molecular Weight499.96 g/mol
Exact Mass496.76
IUPAC Name2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESO=C(COc1c(Br)cccc1[N+](=O)[O-])c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br3NO4S/c13-7-2-1-3-8(16(18)19)11(7)20-5-9(17)6-4-10(14)21-12(6)15/h1-4H,5H2
InChIKeyBVKKVXGJPJOMMA-UHFFFAOYSA-N
XLogP5.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.96
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(2-bromo-6-nitrophenoxy)-1-(3-fluorophenyl)ethanone
CID 81496683
2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 103588980
1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 60778912
2-bromo-5-[(2-bromo-6-nitrophenoxy)methyl]thiophene
CID 81499595
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62102296
1-(2,5-dibromothiophen-3-yl)-2-(3-fluorophenoxy)ethanone
CID 43220054
2-(2-fluoro-6-nitrophenoxy)-1-(2-fluorophenyl)ethanone
CID 104831980
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939
5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592
1-bromo-2-[(2-bromophenyl)methoxy]-3-nitrobenzene
CID 81499450
1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 60657012
1-bromo-2-but-3-ynoxy-3-nitrobenzene
CID 81499971

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone?
The IUPAC name of 2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone (CID 81496873) is 2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone?
The canonical SMILES for 2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone is O=C(COc1c(Br)cccc1[N+](=O)[O-])c1cc(Br)sc1Br.
What is the InChIKey of 2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone?
The InChIKey is BVKKVXGJPJOMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br3NO4S/c13-7-2-1-3-8(16(18)19)11(7)20-5-9(17)6-4-10(14)21-12(6)15/h1-4H,5H2.
What are the key properties of 2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone?
2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone has a molecular weight of 499.96 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone is sourced from PubChem (CID 81496873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).