ethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate

C17H22BrN3O4 — CID 57209862

IUPACethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate
SMILESCCOC(=O)C(C)/N=N/c1ccc(CN2OCC(C)(C)C2=O)c(Br)c1
InChIInChI=1S/C17H22BrN3O4/c1-5-24-15(22)11(2)19-20-13-7-6-12(14(18)8-13)9-21-16(23)17(3,4)10-25-21/h6-8,11H,5,9-10H2,1-4H3/b20-19+
InChIKeyQYMLLMSSBQBMKZ-FMQUCBEESA-N
MW412.28 g/mol
LogP3.78
Rot. Bonds6

About ethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate

ethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate (PubChem CID 57209862) has the molecular formula C17H22BrN3O4 and a molecular weight of 412.28 g/mol. Its IUPAC name is ethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate
PubChem CID57209862
Molecular FormulaC17H22BrN3O4
Molecular Weight412.28 g/mol
Exact Mass411.08
IUPAC Nameethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate
SMILESCCOC(=O)C(C)/N=N/c1ccc(CN2OCC(C)(C)C2=O)c(Br)c1
InChIInChI=1S/C17H22BrN3O4/c1-5-24-15(22)11(2)19-20-13-7-6-12(14(18)8-13)9-21-16(23)17(3,4)10-25-21/h6-8,11H,5,9-10H2,1-4H3/b20-19+
InChIKeyQYMLLMSSBQBMKZ-FMQUCBEESA-N
XLogP3.78
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate?
The IUPAC name of ethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate (CID 57209862) is ethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate.
What is the SMILES notation for ethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate?
The canonical SMILES for ethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate is CCOC(=O)C(C)/N=N/c1ccc(CN2OCC(C)(C)C2=O)c(Br)c1.
What is the InChIKey of ethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate?
The InChIKey is QYMLLMSSBQBMKZ-FMQUCBEESA-N. The full InChI is InChI=1S/C17H22BrN3O4/c1-5-24-15(22)11(2)19-20-13-7-6-12(14(18)8-13)9-21-16(23)17(3,4)10-25-21/h6-8,11H,5,9-10H2,1-4H3/b20-19+.
What are the key properties of ethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate?
ethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate has a molecular weight of 412.28 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoate is sourced from PubChem (CID 57209862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).