1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one

C14H13N3O2 — CID 168501691

IUPAC1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(CCc2cccc3nonc23)C1
InChIInChI=1S/C14H13N3O2/c1-2-10-8-13(18)17(9-10)7-6-11-4-3-5-12-14(11)16-19-15-12/h1,3-5,10H,6-9H2
InChIKeyRYCAIRBUPDIBNI-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.25
Rot. Bonds3

About 1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one

1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one (PubChem CID 168501691) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one
PubChem CID168501691
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(CCc2cccc3nonc23)C1
InChIInChI=1S/C14H13N3O2/c1-2-10-8-13(18)17(9-10)7-6-11-4-3-5-12-14(11)16-19-15-12/h1,3-5,10H,6-9H2
InChIKeyRYCAIRBUPDIBNI-UHFFFAOYSA-N
XLogP1.25
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501653
1-(2,1,3-benzoxadiazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691482
4-ethynyl-1-[2-(1H-pyrrol-2-yl)ethyl]pyrrolidin-2-one
CID 168501682
1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501644
4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168501779
1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501641
1-[(2-ethoxyphenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168500560
4-ethynyl-1-(3-trihydroxysilylpropyl)pyrrolidin-2-one
CID 168501595
4-ethynyl-1-(1H-indol-7-ylmethyl)pyrrolidin-2-one
CID 168501798
4-ethynyl-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one
CID 168501619
4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one
CID 168501625
1-(cyclopropylmethyl)-4-ethynylpyrrolidin-2-one
CID 168501550

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one (CID 168501691) is 1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(CCc2cccc3nonc23)C1.
What is the InChIKey of 1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one?
The InChIKey is RYCAIRBUPDIBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-2-10-8-13(18)17(9-10)7-6-11-4-3-5-12-14(11)16-19-15-12/h1,3-5,10H,6-9H2.
What are the key properties of 1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one?
1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one has a molecular weight of 255.28 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).