1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone

C13H9Br2NO4S — CID 116541787

IUPAC1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCc1sccc1Br
InChIInChI=1S/C13H9Br2NO4S/c1-7(17)9-4-8(14)5-11(16(18)19)13(9)20-6-12-10(15)2-3-21-12/h2-5H,6H2,1H3
InChIKeyVSUWSAZRCHWEOB-UHFFFAOYSA-N
MW435.09 g/mol
LogP4.96
Rot. Bonds5

About 1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone

1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone (PubChem CID 116541787) has the molecular formula C13H9Br2NO4S and a molecular weight of 435.09 g/mol. Its IUPAC name is 1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone
PubChem CID116541787
Molecular FormulaC13H9Br2NO4S
Molecular Weight435.09 g/mol
Exact Mass432.86
IUPAC Name1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCc1sccc1Br
InChIInChI=1S/C13H9Br2NO4S/c1-7(17)9-4-8(14)5-11(16(18)19)13(9)20-6-12-10(15)2-3-21-12/h2-5H,6H2,1H3
InChIKeyVSUWSAZRCHWEOB-UHFFFAOYSA-N
XLogP4.96
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.09
LogP ≤ 54.96
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

3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene
CID 79844968
1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanone
CID 116541801
1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanone
CID 116541806
1-[5-bromo-3-nitro-2-(2-thiophen-3-ylethoxy)phenyl]ethanone
CID 116541771
1-[5-bromo-3-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]ethanone
CID 116541782
2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile
CID 116541707
1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone
CID 116541744
1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]ethanone
CID 116541767
1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone
CID 116541667
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone
CID 106704907
1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone
CID 116541656
1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone
CID 116541742

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone (CID 116541787) is 1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone is CC(=O)c1cc(Br)cc([N+](=O)[O-])c1OCc1sccc1Br.
What is the InChIKey of 1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone?
The InChIKey is VSUWSAZRCHWEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2NO4S/c1-7(17)9-4-8(14)5-11(16(18)19)13(9)20-6-12-10(15)2-3-21-12/h2-5H,6H2,1H3.
What are the key properties of 1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone?
1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone has a molecular weight of 435.09 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone is sourced from PubChem (CID 116541787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).