3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one

C16H20BrNO2 — CID 91027756

IUPAC3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one
SMILESC=C(C)CC1CCN(C(C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C16H20BrNO2/c1-11(2)10-15-8-9-18(16(19)20-15)12(3)13-4-6-14(17)7-5-13/h4-7,12,15H,1,8-10H2,2-3H3
InChIKeyTYXDWGVSGSJMOZ-UHFFFAOYSA-N
MW338.25 g/mol
LogP4.69
Rot. Bonds4

About 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one

3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one (PubChem CID 91027756) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one
PubChem CID91027756
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one
SMILESC=C(C)CC1CCN(C(C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C16H20BrNO2/c1-11(2)10-15-8-9-18(16(19)20-15)12(3)13-4-6-14(17)7-5-13/h4-7,12,15H,1,8-10H2,2-3H3
InChIKeyTYXDWGVSGSJMOZ-UHFFFAOYSA-N
XLogP4.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one (CID 91027756) is 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one is C=C(C)CC1CCN(C(C)c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one?
The InChIKey is TYXDWGVSGSJMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-11(2)10-15-8-9-18(16(19)20-15)12(3)13-4-6-14(17)7-5-13/h4-7,12,15H,1,8-10H2,2-3H3.
What are the key properties of 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one?
3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one has a molecular weight of 338.25 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 91027756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).