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

C13H10BrNO5S — CID 103201861

IUPAC1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone
SMILESCOc1ccc(OCC(=O)c2sccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrNO5S/c1-19-12-3-2-8(6-10(12)15(17)18)20-7-11(16)13-9(14)4-5-21-13/h2-6H,7H2,1H3
InChIKeyYXKDEXHTUGKZHF-UHFFFAOYSA-N
MW372.20 g/mol
LogP3.69
Rot. Bonds6

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

1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone (PubChem CID 103201861) has the molecular formula C13H10BrNO5S and a molecular weight of 372.20 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone
PubChem CID103201861
Molecular FormulaC13H10BrNO5S
Molecular Weight372.20 g/mol
Exact Mass370.95
IUPAC Name1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone
SMILESCOc1ccc(OCC(=O)c2sccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrNO5S/c1-19-12-3-2-8(6-10(12)15(17)18)20-7-11(16)13-9(14)4-5-21-13/h2-6H,7H2,1H3
InChIKeyYXKDEXHTUGKZHF-UHFFFAOYSA-N
XLogP3.69
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-chloro-4-nitrophenoxy)ethanone
CID 47443101
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
2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 102975127
2-(4-bromo-3-fluorophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 65201508
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
1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone
CID 63992578
1-cyclohexyl-2-(4-methoxy-3-nitrophenoxy)ethanone
CID 103201857
3-[(4-methoxy-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63338048
N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide
CID 103201685

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone (CID 103201861) is 1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone is COc1ccc(OCC(=O)c2sccc2Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone?
The InChIKey is YXKDEXHTUGKZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO5S/c1-19-12-3-2-8(6-10(12)15(17)18)20-7-11(16)13-9(14)4-5-21-13/h2-6H,7H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone?
1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone has a molecular weight of 372.20 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone is sourced from PubChem (CID 103201861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).