2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione

C13H19NO2 — CID 3293774

IUPAC2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione
SMILESCCC(=C1C(=O)CCCC1=O)N1CCCC1
InChIInChI=1S/C13H19NO2/c1-2-10(14-8-3-4-9-14)13-11(15)6-5-7-12(13)16/h2-9H2,1H3
InChIKeyODZVBZNAHJUJHE-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.07
Rot. Bonds2

About 2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione

2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione (PubChem CID 3293774) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione
PubChem CID3293774
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione
SMILESCCC(=C1C(=O)CCCC1=O)N1CCCC1
InChIInChI=1S/C13H19NO2/c1-2-10(14-8-3-4-9-14)13-11(15)6-5-7-12(13)16/h2-9H2,1H3
InChIKeyODZVBZNAHJUJHE-UHFFFAOYSA-N
XLogP2.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-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

2-Methyl-3-(pyrrolidin-1-yl)cyclohex-2-en-1-one
CID 301501
5,5-Dimethyl-2-(pyrrolidinylethylidene)cyclohexane-1,3-dione
CID 788250
2-(1-Pyrrolidin-1-ylpentylidene)cyclohexane-1,3-dione
CID 2372898
(2-(4,4-Dimethyl-2,6-dioxocyclohexylidene)-1-pyrrolidinyl)acetonitrile
CID 854074
2-Acetyl-3-pyrrolidin-1-yl-cyclohex-2-enone
CID 2751149
N-methyl-2,6-dimethyl-3,5-diacetyl-1,4-dihydropyridine
CID 85673062
2-Cyclopentenone, 2-acetyl-3-(1-pyrrolidinyl)-
CID 540323
1-[2-(Pyrrolidin-1-yl)cyclopent-1-en-1-yl]ethanone
CID 85870029
2-Ethyl-3,6-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
CID 117733004
2-Ethyl-5,6-dimethyl-3-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
CID 138515759
(Z)-3-pyrrolidin-1-yl-2-[1-(2,4,6-trioxocyclohexylidene)ethyl]but-2-enenitrile
CID 156262560
(Z)-2-[1-(2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile
CID 156262562

Frequently Asked Questions

What is the IUPAC name of 2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione?
The IUPAC name of 2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione (CID 3293774) is 2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione?
The canonical SMILES for 2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione is CCC(=C1C(=O)CCCC1=O)N1CCCC1.
What is the InChIKey of 2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione?
The InChIKey is ODZVBZNAHJUJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-10(14-8-3-4-9-14)13-11(15)6-5-7-12(13)16/h2-9H2,1H3.
What are the key properties of 2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione?
2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione has a molecular weight of 221.30 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 3293774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).