3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one

C11H12BrNO3 — CID 117011573

IUPAC3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one
SMILESO=C1OCC(CO)CN1c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO3/c12-9-2-1-3-10(4-9)13-5-8(6-14)7-16-11(13)15/h1-4,8,14H,5-7H2
InChIKeyMLXKXCVZJRFRKR-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.01
Rot. Bonds2

About 3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one

3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one (PubChem CID 117011573) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one
PubChem CID117011573
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one
SMILESO=C1OCC(CO)CN1c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO3/c12-9-2-1-3-10(4-9)13-5-8(6-14)7-16-11(13)15/h1-4,8,14H,5-7H2
InChIKeyMLXKXCVZJRFRKR-UHFFFAOYSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one
CID 117011572
5-(hydroxymethyl)-3-(4-methylphenyl)-1,3-oxazinan-2-one
CID 117011525
3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;carbamic acid
CID 21127765
3-(4-bromophenyl)-5-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 117011179
2-[3-(3-chlorophenyl)-2-oxo-1,3-oxazinan-5-yl]acetic acid
CID 117002175
methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate
CID 117002275
3-(3-bromo-4-methylphenyl)-5-(methylaminomethyl)-1,3-oxazinan-2-one
CID 117002344
5-(2-aminoethyl)-3-phenyl-1,3-oxazinan-2-one
CID 117002393
3-(3-bromophenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84808182
4-amino-1-(3-bromophenyl)pyrrolidin-2-one
CID 43521015
4-(hydroxymethyl)-1-[3-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168664094
5-(hydroxymethyl)-3-(2-methoxy-5-methylphenyl)-1,3-oxazinan-2-one
CID 117011560

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one (CID 117011573) is 3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one is O=C1OCC(CO)CN1c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one?
The InChIKey is MLXKXCVZJRFRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-9-2-1-3-10(4-9)13-5-8(6-14)7-16-11(13)15/h1-4,8,14H,5-7H2.
What are the key properties of 3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one?
3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one has a molecular weight of 286.12 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 117011573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).