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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
CID 115970143
1-(3,6-dihydro-2H-pyridin-1-yl)-2-fluoro-3-methylbut-2-en-1-one
CID 130612859
(2R)-1-(3,6-dihydro-2H-pyridin-1-yl)-2-hydroxy-3-methylsulfanylpropan-1-one
CID 141045369
2-bromo-1-(3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 114408452
(2R)-2-chloro-1-(3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 93494142
1-[(5Z)-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone
CID 135182588
(E)-1-(2,5-dihydropyrrol-1-yl)-3-fluoroprop-2-en-1-one
CID 146498996
2-(azetidin-3-ylidene)-1-(3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 114409127
(2R)-2-amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3-methylbutan-1-one
CID 104921204
1-(3,6-dihydro-2H-pyridin-1-yl)-3-[4-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 173268793
(E)-hex-3-ene-2,5-dione
CID 5363639
N-propyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 13141783

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).