3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one

C8H9NO3 — CID 164673171

IUPAC3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one
SMILESC=C=C(C)C(=O)N1CCOC1=O
InChIInChI=1S/C8H9NO3/c1-3-6(2)7(10)9-4-5-12-8(9)11/h1,4-5H2,2H3
InChIKeyYVRQLXQRAHHMFD-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.70
Rot. Bonds1

About 3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one

3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one (PubChem CID 164673171) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one
PubChem CID164673171
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one
SMILESC=C=C(C)C(=O)N1CCOC1=O
InChIInChI=1S/C8H9NO3/c1-3-6(2)7(10)9-4-5-12-8(9)11/h1,4-5H2,2H3
InChIKeyYVRQLXQRAHHMFD-UHFFFAOYSA-N
XLogP0.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one (CID 164673171) is 3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one is C=C=C(C)C(=O)N1CCOC1=O.
What is the InChIKey of 3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one?
The InChIKey is YVRQLXQRAHHMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-3-6(2)7(10)9-4-5-12-8(9)11/h1,4-5H2,2H3.
What are the key properties of 3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one?
3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one has a molecular weight of 167.16 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbuta-2,3-dienoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 164673171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).