2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone

C13H16BrNO2 — CID 110739849

IUPAC2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone
SMILESCC1OCCCN1C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c1-10-15(7-2-8-17-10)13(16)9-11-3-5-12(14)6-4-11/h3-6,10H,2,7-9H2,1H3
InChIKeySKVMELDBSIRKDG-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.59
Rot. Bonds2

About 2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone

2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone (PubChem CID 110739849) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone
PubChem CID110739849
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone
SMILESCC1OCCCN1C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c1-10-15(7-2-8-17-10)13(16)9-11-3-5-12(14)6-4-11/h3-6,10H,2,7-9H2,1H3
InChIKeySKVMELDBSIRKDG-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone (CID 110739849) is 2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone is CC1OCCCN1C(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone?
The InChIKey is SKVMELDBSIRKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-10-15(7-2-8-17-10)13(16)9-11-3-5-12(14)6-4-11/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone?
2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone has a molecular weight of 298.18 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(2-methyl-1,3-oxazinan-3-yl)ethanone is sourced from PubChem (CID 110739849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).