3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one

C9H11NO2 — CID 135080253

IUPAC3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one
SMILESC=C=C(CC=C)N1CCOC1=O
InChIInChI=1S/C9H11NO2/c1-3-5-8(4-2)10-6-7-12-9(10)11/h3H,1-2,5-7H2
InChIKeyWGGIQCBFZYRWOX-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.68
Rot. Bonds3

About 3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one

3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one (PubChem CID 135080253) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one
PubChem CID135080253
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one
SMILESC=C=C(CC=C)N1CCOC1=O
InChIInChI=1S/C9H11NO2/c1-3-5-8(4-2)10-6-7-12-9(10)11/h3H,1-2,5-7H2
InChIKeyWGGIQCBFZYRWOX-UHFFFAOYSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one (CID 135080253) is 3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one is C=C=C(CC=C)N1CCOC1=O.
What is the InChIKey of 3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one?
The InChIKey is WGGIQCBFZYRWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-3-5-8(4-2)10-6-7-12-9(10)11/h3H,1-2,5-7H2.
What are the key properties of 3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one?
3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one has a molecular weight of 165.19 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexa-1,2,5-trien-3-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 135080253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).