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

C13H10BrNO4S — CID 115766248

IUPAC1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone
SMILESCc1cc([N+](=O)[O-])ccc1OCC(=O)c1sccc1Br
InChIInChI=1S/C13H10BrNO4S/c1-8-6-9(15(17)18)2-3-12(8)19-7-11(16)13-10(14)4-5-20-13/h2-6H,7H2,1H3
InChIKeyLBSRKRUSAMZITB-UHFFFAOYSA-N
MW356.20 g/mol
LogP3.99
Rot. Bonds5

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

1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone (PubChem CID 115766248) has the molecular formula C13H10BrNO4S and a molecular weight of 356.20 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone
PubChem CID115766248
Molecular FormulaC13H10BrNO4S
Molecular Weight356.20 g/mol
Exact Mass354.95
IUPAC Name1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone
SMILESCc1cc([N+](=O)[O-])ccc1OCC(=O)c1sccc1Br
InChIInChI=1S/C13H10BrNO4S/c1-8-6-9(15(17)18)2-3-12(8)19-7-11(16)13-10(14)4-5-20-13/h2-6H,7H2,1H3
InChIKeyLBSRKRUSAMZITB-UHFFFAOYSA-N
XLogP3.99
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 53.99
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-methoxy-5-nitrophenoxy)ethanone
CID 60779076
2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 102975127
1-(3-bromothiophen-2-yl)-2-(2-chloro-5-nitrophenoxy)ethanone
CID 63992578
1-(3-bromothiophen-2-yl)-2-(4-methoxy-3-nitrophenoxy)ethanone
CID 103201861
1-(2-chlorophenyl)-2-(2-methyl-4-nitrophenoxy)ethanone
CID 115766252
2-(4-bromo-2-propan-2-ylphenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 115402471
1-(3-bromothiophen-2-yl)-2-(3-chloro-4-nitrophenoxy)ethanone
CID 47443101
N-tert-butyl-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406582
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
1-(3-bromothiophen-2-yl)-2-(3-fluoro-4-methylphenoxy)ethanone
CID 107169832

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone (CID 115766248) is 1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone is Cc1cc([N+](=O)[O-])ccc1OCC(=O)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone?
The InChIKey is LBSRKRUSAMZITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO4S/c1-8-6-9(15(17)18)2-3-12(8)19-7-11(16)13-10(14)4-5-20-13/h2-6H,7H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone?
1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone has a molecular weight of 356.20 g/mol, XLogP of 3.99, 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-methyl-4-nitrophenoxy)ethanone is sourced from PubChem (CID 115766248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).