3-but-1-ynyl-1,3-oxazolidin-2-one

C7H9NO2 — CID 19909896

IUPAC3-but-1-ynyl-1,3-oxazolidin-2-one
SMILESCCC#CN1CCOC1=O
InChIInChI=1S/C7H9NO2/c1-2-3-4-8-5-6-10-7(8)9/h2,5-6H2,1H3
InChIKeySQKOPCDUKAODPV-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.81
Rot. Bonds

About 3-but-1-ynyl-1,3-oxazolidin-2-one

3-but-1-ynyl-1,3-oxazolidin-2-one (PubChem CID 19909896) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 3-but-1-ynyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-but-1-ynyl-1,3-oxazolidin-2-one
PubChem CID19909896
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name3-but-1-ynyl-1,3-oxazolidin-2-one
SMILESCCC#CN1CCOC1=O
InChIInChI=1S/C7H9NO2/c1-2-3-4-8-5-6-10-7(8)9/h2,5-6H2,1H3
InChIKeySQKOPCDUKAODPV-UHFFFAOYSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-1-ynyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-but-1-ynyl-1,3-oxazolidin-2-one (CID 19909896) is 3-but-1-ynyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-but-1-ynyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-but-1-ynyl-1,3-oxazolidin-2-one is CCC#CN1CCOC1=O.
What is the InChIKey of 3-but-1-ynyl-1,3-oxazolidin-2-one?
The InChIKey is SQKOPCDUKAODPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-2-3-4-8-5-6-10-7(8)9/h2,5-6H2,1H3.
What are the key properties of 3-but-1-ynyl-1,3-oxazolidin-2-one?
3-but-1-ynyl-1,3-oxazolidin-2-one has a molecular weight of 139.15 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-ynyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 19909896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).