4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

C11H11N3O2 — CID 82024603

IUPAC4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
SMILESO=C=NC1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C11H11N3O2/c15-8-13-10-5-11(16)14(7-10)6-9-3-1-2-4-12-9/h1-4,10H,5-7H2
InChIKeyOOKPSKGWBJQZNR-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.52
Rot. Bonds3

About 4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one (PubChem CID 82024603) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
PubChem CID82024603
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
SMILESO=C=NC1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C11H11N3O2/c15-8-13-10-5-11(16)14(7-10)6-9-3-1-2-4-12-9/h1-4,10H,5-7H2
InChIKeyOOKPSKGWBJQZNR-UHFFFAOYSA-N
XLogP0.52
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-ethynyl-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 168501874
4-(hydroxymethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 13422569
4-(azidomethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 168657443
(4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 95532445
(6R)-6-(aminomethyl)-4-(pyridin-2-ylmethyl)morpholin-3-one
CID 42078812
(3R)-5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 94125432
(4S)-4-(2,3-dihydroindole-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 38484249
4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 136516267
[(1S)-1-pyridin-2-ylbut-3-ynyl] (3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 99701955
1-pyridin-2-ylbut-3-ynyl 5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 91646682
(3S)-N-(2-methylpentan-2-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 94356863
(4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 94149560

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one (CID 82024603) is 4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one is O=C=NC1CC(=O)N(Cc2ccccn2)C1.
What is the InChIKey of 4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The InChIKey is OOKPSKGWBJQZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c15-8-13-10-5-11(16)14(7-10)6-9-3-1-2-4-12-9/h1-4,10H,5-7H2.
What are the key properties of 4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one has a molecular weight of 217.23 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 82024603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).