1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)

C18H24BrNO3W — CID 58256387

IUPAC1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)
SMILESCC(C)(C)OC(=O)N1[CH-]COC1(C)C.[H]/[C-]=C\c1ccc(Br)cc1.[W+2]
InChIInChI=1S/C10H18NO3.C8H6Br.W/c1-9(2,3)14-8(12)11-6-7-13-10(11,4)5;1-2-7-3-5-8(9)6-4-7;/h6H,7H2,1-5H3;1-6H;/q2*-1;+2
InChIKeyDMUXCBRBUOTJLA-UHFFFAOYSA-N
MW566.14 g/mol
LogP5.04
Rot. Bonds1

About 1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)

1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+) (PubChem CID 58256387) has the molecular formula C18H24BrNO3W and a molecular weight of 566.14 g/mol. Its IUPAC name is 1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+).

Molecular Properties

Compound Name1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)
PubChem CID58256387
Molecular FormulaC18H24BrNO3W
Molecular Weight566.14 g/mol
Exact Mass565.04
IUPAC Name1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)
SMILESCC(C)(C)OC(=O)N1[CH-]COC1(C)C.[H]/[C-]=C\c1ccc(Br)cc1.[W+2]
InChIInChI=1S/C10H18NO3.C8H6Br.W/c1-9(2,3)14-8(12)11-6-7-13-10(11,4)5;1-2-7-3-5-8(9)6-4-7;/h6H,7H2,1-5H3;1-6H;/q2*-1;+2
InChIKeyDMUXCBRBUOTJLA-UHFFFAOYSA-N
XLogP5.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.14
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)?
The IUPAC name of 1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+) (CID 58256387) is 1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+).
What is the SMILES notation for 1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)?
The canonical SMILES for 1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+) is CC(C)(C)OC(=O)N1[CH-]COC1(C)C.[H]/[C-]=C\c1ccc(Br)cc1.[W+2].
What is the InChIKey of 1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)?
The InChIKey is DMUXCBRBUOTJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO3.C8H6Br.W/c1-9(2,3)14-8(12)11-6-7-13-10(11,4)5;1-2-7-3-5-8(9)6-4-7;/h6H,7H2,1-5H3;1-6H;/q2*-1;+2.
What are the key properties of 1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)?
1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+) has a molecular weight of 566.14 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+) is sourced from PubChem (CID 58256387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).