3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione

C9H12N2O2 — CID 106228611

IUPAC3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione
SMILESC#CC(CC)NC1CC(=O)NC1=O
InChIInChI=1S/C9H12N2O2/c1-3-6(4-2)10-7-5-8(12)11-9(7)13/h1,6-7,10H,4-5H2,2H3,(H,11,12,13)
InChIKeyFNJQIEYYACVTKU-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.60
Rot. Bonds3

About 3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione

3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione (PubChem CID 106228611) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione
PubChem CID106228611
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione
SMILESC#CC(CC)NC1CC(=O)NC1=O
InChIInChI=1S/C9H12N2O2/c1-3-6(4-2)10-7-5-8(12)11-9(7)13/h1,6-7,10H,4-5H2,2H3,(H,11,12,13)
InChIKeyFNJQIEYYACVTKU-UHFFFAOYSA-N
XLogP-0.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-dioxopyrrolidin-3-yl)amino]-N,N-diethylpropanamide
CID 113408373
N-(2,5-dioxopyrrolidin-3-yl)-2-ethylbutanamide
CID 110461449
(3S)-3-(methylamino)pyrrolidine-2,5-dione
CID 98340872
3-[(3-ethyl-2-hydroxypentyl)amino]pyrrolidine-2,5-dione
CID 106285340
2-[(2,5-dioxopyrrolidin-3-yl)amino]propanamide
CID 43637912
3-[(1-ethylcyclopropyl)amino]pyrrolidine-2,5-dione
CID 130834825
3-(1-phenylpropan-2-ylamino)pyrrolidine-2,5-dione
CID 63011087
2-[(5-oxopyrrolidin-3-yl)amino]butanenitrile
CID 106189208
3-(2-methylprop-2-enylamino)pyrrolidine-2,5-dione
CID 114616626
3-(hydroxyamino)pyrrolidine-2,5-dione
CID 22569755
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrrolidine-2,5-dione
CID 81348257
3-(2,2-dimethylpropylamino)pyrrolidine-2,5-dione
CID 61166040

Frequently Asked Questions

What is the IUPAC name of 3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione?
The IUPAC name of 3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione (CID 106228611) is 3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione is C#CC(CC)NC1CC(=O)NC1=O.
What is the InChIKey of 3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione?
The InChIKey is FNJQIEYYACVTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-6(4-2)10-7-5-8(12)11-9(7)13/h1,6-7,10H,4-5H2,2H3,(H,11,12,13).
What are the key properties of 3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione?
3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione has a molecular weight of 180.21 g/mol, XLogP of -0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pent-1-yn-3-ylamino)pyrrolidine-2,5-dione is sourced from PubChem (CID 106228611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).