1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione

C10H13NO2 — CID 175938033

IUPAC1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione
SMILESCC(=O)C=CC(=O)N1CC=CCC1
InChIInChI=1S/C10H13NO2/c1-9(12)5-6-10(13)11-7-3-2-4-8-11/h2-3,5-6H,4,7-8H2,1H3
InChIKeyXJFOLNKNPHJYBG-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.92
Rot. Bonds2

About 1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione

1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione (PubChem CID 175938033) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione
PubChem CID175938033
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione
SMILESCC(=O)C=CC(=O)N1CC=CCC1
InChIInChI=1S/C10H13NO2/c1-9(12)5-6-10(13)11-7-3-2-4-8-11/h2-3,5-6H,4,7-8H2,1H3
InChIKeyXJFOLNKNPHJYBG-UHFFFAOYSA-N
XLogP0.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione?
The IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione (CID 175938033) is 1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione?
The canonical SMILES for 1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione is CC(=O)C=CC(=O)N1CC=CCC1.
What is the InChIKey of 1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione?
The InChIKey is XJFOLNKNPHJYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-9(12)5-6-10(13)11-7-3-2-4-8-11/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione?
1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione has a molecular weight of 179.22 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyridin-1-yl)pent-2-ene-1,4-dione is sourced from PubChem (CID 175938033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).