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

C15H18BrN3O4 — CID 57069169

IUPAC2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoic acid
SMILESCC(/N=N/c1ccc(CN2OCC(C)(C)C2=O)c(Br)c1)C(=O)O
InChIInChI=1S/C15H18BrN3O4/c1-9(13(20)21)17-18-11-5-4-10(12(16)6-11)7-19-14(22)15(2,3)8-23-19/h4-6,9H,7-8H2,1-3H3,(H,20,21)/b18-17+
InChIKeyCXPDTHMSDJJYBW-ISLYRVAYSA-N
MW384.23 g/mol
LogP3.31
Rot. Bonds5

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

2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoic acid (PubChem CID 57069169) has the molecular formula C15H18BrN3O4 and a molecular weight of 384.23 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoic acid
PubChem CID57069169
Molecular FormulaC15H18BrN3O4
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC Name2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoic acid
SMILESCC(/N=N/c1ccc(CN2OCC(C)(C)C2=O)c(Br)c1)C(=O)O
InChIInChI=1S/C15H18BrN3O4/c1-9(13(20)21)17-18-11-5-4-10(12(16)6-11)7-19-14(22)15(2,3)8-23-19/h4-6,9H,7-8H2,1-3H3,(H,20,21)/b18-17+
InChIKeyCXPDTHMSDJJYBW-ISLYRVAYSA-N
XLogP3.31
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoic acid?
The IUPAC name of 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoic acid (CID 57069169) is 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoic acid.
What is the SMILES notation for 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoic acid?
The canonical SMILES for 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoic acid is CC(/N=N/c1ccc(CN2OCC(C)(C)C2=O)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoic acid?
The InChIKey is CXPDTHMSDJJYBW-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H18BrN3O4/c1-9(13(20)21)17-18-11-5-4-10(12(16)6-11)7-19-14(22)15(2,3)8-23-19/h4-6,9H,7-8H2,1-3H3,(H,20,21)/b18-17+.
What are the key properties of 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoic acid?
2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoic acid has a molecular weight of 384.23 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]phenyl]diazenyl]propanoic acid is sourced from PubChem (CID 57069169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).