ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate

C13H14BrNO6 — CID 79843836

IUPACethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1c(C)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrNO6/c1-3-20-12(17)6-10(16)7-21-13-8(2)4-9(14)5-11(13)15(18)19/h4-5H,3,6-7H2,1-2H3
InChIKeyCRJBIEFGLGAZTK-UHFFFAOYSA-N
MW360.16 g/mol
LogP2.57
Rot. Bonds7

About ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate

ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate (PubChem CID 79843836) has the molecular formula C13H14BrNO6 and a molecular weight of 360.16 g/mol. Its IUPAC name is ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
PubChem CID79843836
Molecular FormulaC13H14BrNO6
Molecular Weight360.16 g/mol
Exact Mass359.00
IUPAC Nameethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1c(C)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrNO6/c1-3-20-12(17)6-10(16)7-21-13-8(2)4-9(14)5-11(13)15(18)19/h4-5H,3,6-7H2,1-2H3
InChIKeyCRJBIEFGLGAZTK-UHFFFAOYSA-N
XLogP2.57
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
CID 79842764
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 79843602
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 79843180
ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
CID 43092999
2-(4-bromo-2-methyl-6-nitrophenoxy)propanehydrazide
CID 79844395

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate (CID 79843836) is ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate is CCOC(=O)CC(=O)COc1c(C)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate?
The InChIKey is CRJBIEFGLGAZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO6/c1-3-20-12(17)6-10(16)7-21-13-8(2)4-9(14)5-11(13)15(18)19/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate?
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate has a molecular weight of 360.16 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate is sourced from PubChem (CID 79843836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).