ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate

C13H14BrNO6 — CID 103588952

IUPACethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)COc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrNO6/c1-2-20-13(17)4-3-11(16)8-21-12-6-9(14)5-10(7-12)15(18)19/h5-7H,2-4,8H2,1H3
InChIKeyFQVQXYDGXSIBRJ-UHFFFAOYSA-N
MW360.16 g/mol
LogP2.65
Rot. Bonds8

About ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate

ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate (PubChem CID 103588952) has the molecular formula C13H14BrNO6 and a molecular weight of 360.16 g/mol. Its IUPAC name is ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate
PubChem CID103588952
Molecular FormulaC13H14BrNO6
Molecular Weight360.16 g/mol
Exact Mass359.00
IUPAC Nameethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)COc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrNO6/c1-2-20-13(17)4-3-11(16)8-21-12-6-9(14)5-10(7-12)15(18)19/h5-7H,2-4,8H2,1H3
InChIKeyFQVQXYDGXSIBRJ-UHFFFAOYSA-N
XLogP2.65
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 52.65
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

ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate
CID 103484937
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 103588990
ethyl 4-oxo-5-phenoxypentanoate
CID 66322532
(3-bromo-5-nitrophenyl) 2-aminobutanoate
CID 174295224
2-(3-bromo-5-nitrophenoxy)-1-(4-iodophenyl)ethanone
CID 103588983
3-(3-bromo-5-nitrophenoxy)propanimidamide
CID 103588762
(Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 103588428
3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide
CID 103589432
methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
CID 103589399
2-(3-bromo-5-nitrophenoxy)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 103588980

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate?
The IUPAC name of ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate (CID 103588952) is ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate?
The canonical SMILES for ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate is CCOC(=O)CCC(=O)COc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate?
The InChIKey is FQVQXYDGXSIBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO6/c1-2-20-13(17)4-3-11(16)8-21-12-6-9(14)5-10(7-12)15(18)19/h5-7H,2-4,8H2,1H3.
What are the key properties of ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate?
ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate has a molecular weight of 360.16 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromo-5-nitrophenoxy)-4-oxopentanoate is sourced from PubChem (CID 103588952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).