N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide

C7H7N3O3 — CID 137198353

IUPACN-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide
SMILESC#CC(=O)NCCc1noc(=O)[nH]1
InChIInChI=1S/C7H7N3O3/c1-2-6(11)8-4-3-5-9-7(12)13-10-5/h1H,3-4H2,(H,8,11)(H,9,10,12)
InChIKeyQTPVEBKNEKMIPI-UHFFFAOYSA-N
MW181.15 g/mol
LogP-1.35
Rot. Bonds3

About N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide

N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide (PubChem CID 137198353) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide
PubChem CID137198353
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC NameN-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide
SMILESC#CC(=O)NCCc1noc(=O)[nH]1
InChIInChI=1S/C7H7N3O3/c1-2-6(11)8-4-3-5-9-7(12)13-10-5/h1H,3-4H2,(H,8,11)(H,9,10,12)
InChIKeyQTPVEBKNEKMIPI-UHFFFAOYSA-N
XLogP-1.35
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide?
The IUPAC name of N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide (CID 137198353) is N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide.
What is the SMILES notation for N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide?
The canonical SMILES for N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide is C#CC(=O)NCCc1noc(=O)[nH]1.
What is the InChIKey of N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide?
The InChIKey is QTPVEBKNEKMIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3/c1-2-6(11)8-4-3-5-9-7(12)13-10-5/h1H,3-4H2,(H,8,11)(H,9,10,12).
What are the key properties of N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide?
N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide has a molecular weight of 181.15 g/mol, XLogP of -1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide is sourced from PubChem (CID 137198353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).