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

C12H6Br3NO4S — CID 103588980

IUPAC2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESO=C(COc1cc(Br)cc([N+](=O)[O-])c1)c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br3NO4S/c13-6-1-7(16(18)19)3-8(2-6)20-5-10(17)9-4-11(14)21-12(9)15/h1-4H,5H2
InChIKeyOTHRZCXJGZNMAS-UHFFFAOYSA-N
MW499.96 g/mol
LogP5.21
Rot. Bonds5

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

2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone (PubChem CID 103588980) has the molecular formula C12H6Br3NO4S and a molecular weight of 499.96 g/mol. Its IUPAC name is 2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
PubChem CID103588980
Molecular FormulaC12H6Br3NO4S
Molecular Weight499.96 g/mol
Exact Mass496.76
IUPAC Name2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESO=C(COc1cc(Br)cc([N+](=O)[O-])c1)c1cc(Br)sc1Br
InChIInChI=1S/C12H6Br3NO4S/c13-6-1-7(16(18)19)3-8(2-6)20-5-10(17)9-4-11(14)21-12(9)15/h1-4H,5H2
InChIKeyOTHRZCXJGZNMAS-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

1-(2,5-dibromothiophen-3-yl)-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 60778912
2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone
CID 103588983
2-(2-bromo-6-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 81496873
1-(2,5-dibromothiophen-3-yl)-2-(3-fluorophenoxy)ethanone
CID 43220054
ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate
CID 103588952
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
1-(2,5-dibromothiophen-3-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanone
CID 63566702
1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 60733089
9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
CID 103589603
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone?
The IUPAC name of 2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone (CID 103588980) is 2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone?
The canonical SMILES for 2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone is O=C(COc1cc(Br)cc([N+](=O)[O-])c1)c1cc(Br)sc1Br.
What is the InChIKey of 2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone?
The InChIKey is OTHRZCXJGZNMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br3NO4S/c13-6-1-7(16(18)19)3-8(2-6)20-5-10(17)9-4-11(14)21-12(9)15/h1-4H,5H2.
What are the key properties of 2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone?
2-(3-bromo-5-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-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone is sourced from PubChem (CID 103588980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).