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

C11H18BrNO3 — CID 15890022

IUPAC3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one
SMILESCCC(Br)C(CC)CC(=O)N1CCOC1=O
InChIInChI=1S/C11H18BrNO3/c1-3-8(9(12)4-2)7-10(14)13-5-6-16-11(13)15/h8-9H,3-7H2,1-2H3
InChIKeyFEVGTXANEXCHQT-UHFFFAOYSA-N
MW292.17 g/mol
LogP2.56
Rot. Bonds5

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

3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one (PubChem CID 15890022) has the molecular formula C11H18BrNO3 and a molecular weight of 292.17 g/mol. Its IUPAC name is 3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one
PubChem CID15890022
Molecular FormulaC11H18BrNO3
Molecular Weight292.17 g/mol
Exact Mass291.05
IUPAC Name3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one
SMILESCCC(Br)C(CC)CC(=O)N1CCOC1=O
InChIInChI=1S/C11H18BrNO3/c1-3-8(9(12)4-2)7-10(14)13-5-6-16-11(13)15/h8-9H,3-7H2,1-2H3
InChIKeyFEVGTXANEXCHQT-UHFFFAOYSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 52.56
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-propylhexanoyl)-1,3-oxazolidin-2-one
CID 134900760
3-(3-ethylpentanoyl)-1,3-oxazolidin-2-one
CID 15521538
3-(3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 10352137
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-[(3R)-4-methyl-3-phenylpentanoyl]-1,3-oxazolidin-2-one
CID 11139889
3-(3-butylsulfanylbutanoyl)-1,3-oxazolidin-2-one
CID 11265081
3-(3-cyclohexylbutanoyl)-1,3-oxazolidin-2-one
CID 102445066
3-(2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 10397067
3-[(3R)-3-[(2S)-5-oxo-2H-furan-2-yl]butanoyl]-1,3-oxazolidin-2-one
CID 101146579
1-(2-oxo-1,3-oxazolidin-3-yl)hexane-1,3-dione
CID 25146758
3-[(3S)-3-(4-chloro-N-methylanilino)butanoyl]-1,3-oxazolidin-2-one
CID 131853013

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one (CID 15890022) is 3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one is CCC(Br)C(CC)CC(=O)N1CCOC1=O.
What is the InChIKey of 3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one?
The InChIKey is FEVGTXANEXCHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO3/c1-3-8(9(12)4-2)7-10(14)13-5-6-16-11(13)15/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one?
3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one has a molecular weight of 292.17 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-ethylhexanoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 15890022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).