2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone

C12H7Br2NO4S — CID 102975127

IUPAC2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone
SMILESO=C(COc1cc([N+](=O)[O-])ccc1Br)c1sccc1Br
InChIInChI=1S/C12H7Br2NO4S/c13-8-2-1-7(15(17)18)5-11(8)19-6-10(16)12-9(14)3-4-20-12/h1-5H,6H2
InChIKeyJLTWCDKNESEXNP-UHFFFAOYSA-N
MW421.07 g/mol
LogP4.44
Rot. Bonds5

About 2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone

2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone (PubChem CID 102975127) has the molecular formula C12H7Br2NO4S and a molecular weight of 421.07 g/mol. Its IUPAC name is 2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone
PubChem CID102975127
Molecular FormulaC12H7Br2NO4S
Molecular Weight421.07 g/mol
Exact Mass418.85
IUPAC Name2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone
SMILESO=C(COc1cc([N+](=O)[O-])ccc1Br)c1sccc1Br
InChIInChI=1S/C12H7Br2NO4S/c13-8-2-1-7(15(17)18)5-11(8)19-6-10(16)12-9(14)3-4-20-12/h1-5H,6H2
InChIKeyJLTWCDKNESEXNP-UHFFFAOYSA-N
XLogP4.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.07
LogP ≤ 54.44
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

1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone
CID 63992578
1-(3-bromothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 60779076
1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone
CID 115766248
1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone
CID 103201861
2-(2-bromo-5-nitrophenoxy)-1-cyclopropylethanone
CID 102975123
1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone
CID 47443101
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
CID 102975219
2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile
CID 114323779
3-[2-[(2-bromo-5-nitrophenoxy)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 103012058
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide
CID 102975254
2-(4-bromo-3-fluorophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 65201508

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone?
The IUPAC name of 2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone (CID 102975127) is 2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone?
The canonical SMILES for 2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone is O=C(COc1cc([N+](=O)[O-])ccc1Br)c1sccc1Br.
What is the InChIKey of 2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone?
The InChIKey is JLTWCDKNESEXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2NO4S/c13-8-2-1-7(15(17)18)5-11(8)19-6-10(16)12-9(14)3-4-20-12/h1-5H,6H2.
What are the key properties of 2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone?
2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone has a molecular weight of 421.07 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 102975127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).