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

C12H15NO2 — CID 86127012

IUPAC1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1ccc2n1CCC2
InChIInChI=1S/C12H15NO2/c1-9(14)4-7-12(15)11-6-5-10-3-2-8-13(10)11/h5-6H,2-4,7-8H2,1H3
InChIKeyBDWPPPWPSZSWII-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.99
Rot. Bonds4

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

1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione (PubChem CID 86127012) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione
PubChem CID86127012
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)c1ccc2n1CCC2
InChIInChI=1S/C12H15NO2/c1-9(14)4-7-12(15)11-6-5-10-3-2-8-13(10)11/h5-6H,2-4,7-8H2,1H3
InChIKeyBDWPPPWPSZSWII-UHFFFAOYSA-N
XLogP1.99
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione (CID 86127012) is 1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione is CC(=O)CCC(=O)c1ccc2n1CCC2.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione?
The InChIKey is BDWPPPWPSZSWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(14)4-7-12(15)11-6-5-10-3-2-8-13(10)11/h5-6H,2-4,7-8H2,1H3.
What are the key properties of 1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione?
1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione has a molecular weight of 205.26 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione is sourced from PubChem (CID 86127012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).