1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione

C12H14N2O2 — CID 22925185

IUPAC1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione
SMILESO=C(CC(=O)N1CCCC1)c1cccnc1
InChIInChI=1S/C12H14N2O2/c15-11(10-4-3-5-13-9-10)8-12(16)14-6-1-2-7-14/h3-5,9H,1-2,6-8H2
InChIKeyURNMDRNEIKHKKB-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.28
Rot. Bonds3

About 1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione

1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione (PubChem CID 22925185) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione
PubChem CID22925185
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione
SMILESO=C(CC(=O)N1CCCC1)c1cccnc1
InChIInChI=1S/C12H14N2O2/c15-11(10-4-3-5-13-9-10)8-12(16)14-6-1-2-7-14/h3-5,9H,1-2,6-8H2
InChIKeyURNMDRNEIKHKKB-UHFFFAOYSA-N
XLogP1.28
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]pyridine-3-carbohydrazide
CID 3971401
3-oxo-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylpropanamide
CID 108941959
3-oxo-3-pyridin-3-ylpropanoyl chloride
CID 23438608
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235
2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798857
3-oxo-3-pyridin-3-ylpropanehydrazide
CID 150015439
1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione
CID 110633263
2-[[(1R)-1-pyridin-3-ylethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81404885
1-[6-(3-oxo-3-pyridin-3-ylpropanoyl)-2-pyridinyl]-3-pyridin-3-ylpropane-1,3-dione
CID 123224159
N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111929650
N-(3-oxo-3-piperazin-1-ylpropyl)pyridine-3-carboxamide
CID 28709234
2-(5-pyridin-3-yltetrazol-2-yl)-1-pyrrolidin-1-ylethanone
CID 860955

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione?
The IUPAC name of 1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione (CID 22925185) is 1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione.
What is the SMILES notation for 1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione?
The canonical SMILES for 1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione is O=C(CC(=O)N1CCCC1)c1cccnc1.
What is the InChIKey of 1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione?
The InChIKey is URNMDRNEIKHKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-11(10-4-3-5-13-9-10)8-12(16)14-6-1-2-7-14/h3-5,9H,1-2,6-8H2.
What are the key properties of 1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione?
1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione has a molecular weight of 218.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione is sourced from PubChem (CID 22925185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).