2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone

C13H9Br2NO4S — CID 62033264

IUPAC2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)COc2c(Br)cc([N+](=O)[O-])cc2Br)s1
InChIInChI=1S/C13H9Br2NO4S/c1-7-2-3-12(21-7)11(17)6-20-13-9(14)4-8(16(18)19)5-10(13)15/h2-5H,6H2,1H3
InChIKeyCFUDONLHOITTTN-UHFFFAOYSA-N
MW435.09 g/mol
LogP4.75
Rot. Bonds5

About 2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone

2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 62033264) has the molecular formula C13H9Br2NO4S and a molecular weight of 435.09 g/mol. Its IUPAC name is 2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
PubChem CID62033264
Molecular FormulaC13H9Br2NO4S
Molecular Weight435.09 g/mol
Exact Mass432.86
IUPAC Name2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)COc2c(Br)cc([N+](=O)[O-])cc2Br)s1
InChIInChI=1S/C13H9Br2NO4S/c1-7-2-3-12(21-7)11(17)6-20-13-9(14)4-8(16(18)19)5-10(13)15/h2-5H,6H2,1H3
InChIKeyCFUDONLHOITTTN-UHFFFAOYSA-N
XLogP4.75
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 ≤ 54.75
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-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 79843602
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone
CID 8700798
2-(2,6-difluorophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 113223306
1-(5-bromothiophen-2-yl)-2-(2,6-dimethyl-3-nitrophenoxy)ethanone
CID 36992788
1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
CID 63906260
methyl 2-(2-bromo-6-chloro-4-nitrophenoxy)acetate
CID 91674415
2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid
CID 62097654
2-(4-methylphenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 43612207
1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
CID 104751996
2-(3-methylphenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 43612220
2-(2-chloro-4-nitrophenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 2510894
2-(4-iodophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 60659687

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone (CID 62033264) is 2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone is Cc1ccc(C(=O)COc2c(Br)cc([N+](=O)[O-])cc2Br)s1.
What is the InChIKey of 2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is CFUDONLHOITTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2NO4S/c1-7-2-3-12(21-7)11(17)6-20-13-9(14)4-8(16(18)19)5-10(13)15/h2-5H,6H2,1H3.
What are the key properties of 2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone?
2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone has a molecular weight of 435.09 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibromo-4-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 62033264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).