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

C12H7BrClNO4S — CID 63992578

IUPAC1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone
SMILESO=C(COc1cc([N+](=O)[O-])ccc1Cl)c1sccc1Br
InChIInChI=1S/C12H7BrClNO4S/c13-8-3-4-20-12(8)10(16)6-19-11-5-7(15(17)18)1-2-9(11)14/h1-5H,6H2
InChIKeyISIXRIDDFSFMGR-UHFFFAOYSA-N
MW376.62 g/mol
LogP4.33
Rot. Bonds5

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

1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone (PubChem CID 63992578) has the molecular formula C12H7BrClNO4S and a molecular weight of 376.62 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone
PubChem CID63992578
Molecular FormulaC12H7BrClNO4S
Molecular Weight376.62 g/mol
Exact Mass374.90
IUPAC Name1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone
SMILESO=C(COc1cc([N+](=O)[O-])ccc1Cl)c1sccc1Br
InChIInChI=1S/C12H7BrClNO4S/c13-8-3-4-20-12(8)10(16)6-19-11-5-7(15(17)18)1-2-9(11)14/h1-5H,6H2
InChIKeyISIXRIDDFSFMGR-UHFFFAOYSA-N
XLogP4.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.62
LogP ≤ 54.33
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-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 102975127
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-(3-chloro-4-nitrophenoxy)ethanone
CID 47443101
2-[2-(3-bromothiophen-2-yl)-2-oxoethoxy]-4-chlorobenzonitrile
CID 114323779
1-(2-chloro-5-nitrophenoxy)pentan-2-one
CID 63990783
2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
CID 79496401
2-(2-chloro-5-nitrophenoxy)-N-propan-2-ylacetamide
CID 79483173
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
2-[(2-bromophenyl)methoxy]-1-chloro-4-nitrobenzene
CID 63990985
2-(2-chloro-4-nitrophenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 2510894
2-(4-bromo-2-propan-2-ylphenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 115402471

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone (CID 63992578) is 1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone is O=C(COc1cc([N+](=O)[O-])ccc1Cl)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone?
The InChIKey is ISIXRIDDFSFMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClNO4S/c13-8-3-4-20-12(8)10(16)6-19-11-5-7(15(17)18)1-2-9(11)14/h1-5H,6H2.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone?
1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone has a molecular weight of 376.62 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone is sourced from PubChem (CID 63992578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).