2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C14H16BrNO3 — CID 151318040

IUPAC2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OCCN1C(=O)OC=Cc1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c1-14(2)16(8-10-19-14)13(17)18-9-7-11-3-5-12(15)6-4-11/h3-7,9H,8,10H2,1-2H3
InChIKeyOFVXMAGBWRHGCJ-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.62
Rot. Bonds2

About 2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate

2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 151318040) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID151318040
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OCCN1C(=O)OC=Cc1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c1-14(2)16(8-10-19-14)13(17)18-9-7-11-3-5-12(15)6-4-11/h3-7,9H,8,10H2,1-2H3
InChIKeyOFVXMAGBWRHGCJ-UHFFFAOYSA-N
XLogP3.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-Bromophenyl)ethynyl]-1,3-oxazolidin-2-one
CID 71472805
3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 138666585
3-[(Z)-[(2S)-2-(4-bromophenyl)cyclohex-3-en-1-ylidene]methyl]-1,3-oxazolidin-2-one
CID 71469436
3-[1-(4-Bromophenyl)ethyl]-1,3-oxazolidin-2-one
CID 81608958
3-[2-(2-Bromophenyl)ethynyl]-1,3-oxazolidin-2-one
CID 102522224
3-[(E)-2-bromo-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 134893935
3-[(Z)-2-bromo-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 134894073
3-[2-(3-Bromophenyl)ethynyl]-1,3-oxazolidin-2-one
CID 176422676
Tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
1-bromo-4-ethylbenzene;tert-butyl (5S)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)
CID 58256282
1-Bromo-4-ethenylbenzene;tert-butyl 2,2-dimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)
CID 58256387
1-bromo-4-ethylbenzene;tert-butyl (5R)-2,2,5-trimethyl-1,3-oxazolidin-4-ide-3-carboxylate;tungsten(2+)
CID 58256421

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of 2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 151318040) is 2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for 2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for 2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC1(C)OCCN1C(=O)OC=Cc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is OFVXMAGBWRHGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-14(2)16(8-10-19-14)13(17)18-9-7-11-3-5-12(15)6-4-11/h3-7,9H,8,10H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 151318040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).