3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one

C12H20BrNO3 — CID 134900760

IUPAC3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one
SMILESCCCC(CC(=O)N1CCOC1=O)C(Br)CC
InChIInChI=1S/C12H20BrNO3/c1-3-5-9(10(13)4-2)8-11(15)14-6-7-17-12(14)16/h9-10H,3-8H2,1-2H3
InChIKeyVWYJAIARSLIHER-UHFFFAOYSA-N
MW306.20 g/mol
LogP2.95
Rot. Bonds6

About 3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one

3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one (PubChem CID 134900760) has the molecular formula C12H20BrNO3 and a molecular weight of 306.20 g/mol. Its IUPAC name is 3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one
PubChem CID134900760
Molecular FormulaC12H20BrNO3
Molecular Weight306.20 g/mol
Exact Mass305.06
IUPAC Name3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one
SMILESCCCC(CC(=O)N1CCOC1=O)C(Br)CC
InChIInChI=1S/C12H20BrNO3/c1-3-5-9(10(13)4-2)8-11(15)14-6-7-17-12(14)16/h9-10H,3-8H2,1-2H3
InChIKeyVWYJAIARSLIHER-UHFFFAOYSA-N
XLogP2.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one
CID 15890022
2-[(3S)-1-oxo-1-(2-oxo-1,3-oxazolidin-3-yl)hexan-3-yl]propanedinitrile
CID 11345675
3-[(3R)-3-sulfanylhexanoyl]-1,3-oxazolidin-2-one
CID 102035689
3-(3-ethylpentanoyl)-1,3-oxazolidin-2-one
CID 15521538
3-(3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 10352137
3-(3-butylsulfanylbutanoyl)-1,3-oxazolidin-2-one
CID 11265081
1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione
CID 25146758
3-[(3R)-4-methyl-3-phenylpentanoyl]-1,3-oxazolidin-2-one
CID 11139889
3-(3-cyclohexylbutanoyl)-1,3-oxazolidin-2-one
CID 102445066
3-(2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 10397067
ethyl (2S,3S)-3-methyl-4-methylsulfanyl-4-oxo-2-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]butanoate
CID 15473921
3-[(E,4R)-3-fluoro-4-hydroxyhept-2-enoyl]-1,3-oxazolidin-2-one
CID 125489745

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one (CID 134900760) is 3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one is CCCC(CC(=O)N1CCOC1=O)C(Br)CC.
What is the InChIKey of 3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one?
The InChIKey is VWYJAIARSLIHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3/c1-3-5-9(10(13)4-2)8-11(15)14-6-7-17-12(14)16/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one?
3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one has a molecular weight of 306.20 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-propylhexanoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 134900760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).