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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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).