1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione

C13H17NO2 — CID 91748242

IUPAC1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc2n(c1C)CCC2
InChIInChI=1S/C13H17NO2/c1-9(15)5-6-13(16)12-8-11-4-3-7-14(11)10(12)2/h8H,3-7H2,1-2H3
InChIKeyCYIKLYFTXYTIFO-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.29
Rot. Bonds4

About 1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione

1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione (PubChem CID 91748242) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione
PubChem CID91748242
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1cc2n(c1C)CCC2
InChIInChI=1S/C13H17NO2/c1-9(15)5-6-13(16)12-8-11-4-3-7-14(11)10(12)2/h8H,3-7H2,1-2H3
InChIKeyCYIKLYFTXYTIFO-UHFFFAOYSA-N
XLogP2.29
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione?
The IUPAC name of 1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione (CID 91748242) is 1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione.
What is the SMILES notation for 1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione?
The canonical SMILES for 1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione is CC(=O)CCC(=O)c1cc2n(c1C)CCC2.
What is the InChIKey of 1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione?
The InChIKey is CYIKLYFTXYTIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(15)5-6-13(16)12-8-11-4-3-7-14(11)10(12)2/h8H,3-7H2,1-2H3.
What are the key properties of 1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione?
1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione has a molecular weight of 219.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-6,7-dihydro-5H-pyrrolizin-2-yl)pentane-1,4-dione is sourced from PubChem (CID 91748242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).