3-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one

C9H11NO2 — CID 57073820

IUPAC3-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C1=CCC=CC1
InChIInChI=1S/C9H11NO2/c11-9-10(6-7-12-9)8-4-2-1-3-5-8/h1-2,5H,3-4,6-7H2
InChIKeyGHLATGSDRZMRCZ-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.67
Rot. Bonds1

About 3-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one

3-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one (PubChem CID 57073820) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one
PubChem CID57073820
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one
SMILESO=C1OCCN1C1=CCC=CC1
InChIInChI=1S/C9H11NO2/c11-9-10(6-7-12-9)8-4-2-1-3-5-8/h1-2,5H,3-4,6-7H2
InChIKeyGHLATGSDRZMRCZ-UHFFFAOYSA-N
XLogP1.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.67
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-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one (CID 57073820) is 3-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one is O=C1OCCN1C1=CCC=CC1.
What is the InChIKey of 3-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one?
The InChIKey is GHLATGSDRZMRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-9-10(6-7-12-9)8-4-2-1-3-5-8/h1-2,5H,3-4,6-7H2.
What are the key properties of 3-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one?
3-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one has a molecular weight of 165.19 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,4-dien-1-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 57073820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).