1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone

C12H7BrClNO4S — CID 47443101

IUPAC1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])c(Cl)c1)c1sccc1Br
InChIInChI=1S/C12H7BrClNO4S/c13-8-3-4-20-12(8)11(16)6-19-7-1-2-10(15(17)18)9(14)5-7/h1-5H,6H2
InChIKeyWASMSPMBPVUXBV-UHFFFAOYSA-N
MW376.62 g/mol
LogP4.33
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone

1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone (PubChem CID 47443101) has the molecular formula C12H7BrClNO4S and a molecular weight of 376.62 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone
PubChem CID47443101
Molecular FormulaC12H7BrClNO4S
Molecular Weight376.62 g/mol
Exact Mass374.90
IUPAC Name1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])c(Cl)c1)c1sccc1Br
InChIInChI=1S/C12H7BrClNO4S/c13-8-3-4-20-12(8)11(16)6-19-7-1-2-10(15(17)18)9(14)5-7/h1-5H,6H2
InChIKeyWASMSPMBPVUXBV-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'}

Analyze 1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone
CID 103201861
1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone
CID 63992578
2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
CID 47443115
2-(4-bromo-3-fluorophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 65201508
2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 102975127
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone
CID 107169832
1-(3-bromothiophen-2-yl)-2-(4-methylsulfonylphenoxy)ethanone
CID 43803922
1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone
CID 43799889
2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone
CID 63904601
1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone
CID 115766248
1-(3-bromothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 60779076

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone (CID 47443101) is 1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone is O=C(COc1ccc([N+](=O)[O-])c(Cl)c1)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone?
The InChIKey is WASMSPMBPVUXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClNO4S/c13-8-3-4-20-12(8)11(16)6-19-7-1-2-10(15(17)18)9(14)5-7/h1-5H,6H2.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone?
1-(3-bromothiophen-2-yl)-2-(3-chloro-4-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-(3-chloro-4-nitrophenoxy)ethanone is sourced from PubChem (CID 47443101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).