1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione

C12H11N3O2 — CID 177235683

IUPAC1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione
SMILESNc1ccc(C#CCN2C(=O)CCC2=O)nc1
InChIInChI=1S/C12H11N3O2/c13-9-3-4-10(14-8-9)2-1-7-15-11(16)5-6-12(15)17/h3-4,8H,5-7,13H2
InChIKeyMDMKUMRWCGFNRO-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.16
Rot. Bonds1

About 1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione

1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione (PubChem CID 177235683) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione
PubChem CID177235683
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione
SMILESNc1ccc(C#CCN2C(=O)CCC2=O)nc1
InChIInChI=1S/C12H11N3O2/c13-9-3-4-10(14-8-9)2-1-7-15-11(16)5-6-12(15)17/h3-4,8H,5-7,13H2
InChIKeyMDMKUMRWCGFNRO-UHFFFAOYSA-N
XLogP0.16
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione (CID 177235683) is 1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione is Nc1ccc(C#CCN2C(=O)CCC2=O)nc1.
What is the InChIKey of 1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione?
The InChIKey is MDMKUMRWCGFNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c13-9-3-4-10(14-8-9)2-1-7-15-11(16)5-6-12(15)17/h3-4,8H,5-7,13H2.
What are the key properties of 1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione?
1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione has a molecular weight of 229.24 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-amino-2-pyridinyl)prop-2-ynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 177235683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).