2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one

C9H13NO2 — CID 59730718

IUPAC2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one
SMILESC#CCCN1OC(C)(C)CC1=O
InChIInChI=1S/C9H13NO2/c1-4-5-6-10-8(11)7-9(2,3)12-10/h1H,5-7H2,2-3H3
InChIKeyJXZHHGBJQOPMJH-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.95
Rot. Bonds2

About 2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one

2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one (PubChem CID 59730718) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one.

Molecular Properties

Compound Name2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one
PubChem CID59730718
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one
SMILESC#CCCN1OC(C)(C)CC1=O
InChIInChI=1S/C9H13NO2/c1-4-5-6-10-8(11)7-9(2,3)12-10/h1H,5-7H2,2-3H3
InChIKeyJXZHHGBJQOPMJH-UHFFFAOYSA-N
XLogP0.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.95
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 2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one?
The IUPAC name of 2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one (CID 59730718) is 2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one.
What is the SMILES notation for 2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one?
The canonical SMILES for 2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one is C#CCCN1OC(C)(C)CC1=O.
What is the InChIKey of 2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one?
The InChIKey is JXZHHGBJQOPMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-5-6-10-8(11)7-9(2,3)12-10/h1H,5-7H2,2-3H3.
What are the key properties of 2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one?
2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one has a molecular weight of 167.21 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-5,5-dimethyl-1,2-oxazolidin-3-one is sourced from PubChem (CID 59730718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).