1,2,5,8-tetrahydropyrrolizin-3-one

C7H9NO — CID 14942505

IUPAC1,2,5,8-tetrahydropyrrolizin-3-one
SMILESO=C1CCC2C=CCN12
InChIInChI=1S/C7H9NO/c9-7-4-3-6-2-1-5-8(6)7/h1-2,6H,3-5H2
InChIKeyXHOLYJWPGYIDMB-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.55
Rot. Bonds

About 1,2,5,8-tetrahydropyrrolizin-3-one

1,2,5,8-tetrahydropyrrolizin-3-one (PubChem CID 14942505) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1,2,5,8-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name1,2,5,8-tetrahydropyrrolizin-3-one
PubChem CID14942505
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1,2,5,8-tetrahydropyrrolizin-3-one
SMILESO=C1CCC2C=CCN12
InChIInChI=1S/C7H9NO/c9-7-4-3-6-2-1-5-8(6)7/h1-2,6H,3-5H2
InChIKeyXHOLYJWPGYIDMB-UHFFFAOYSA-N
XLogP0.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,2,5,8-tetrahydropyrrolizin-3-one?
The IUPAC name of 1,2,5,8-tetrahydropyrrolizin-3-one (CID 14942505) is 1,2,5,8-tetrahydropyrrolizin-3-one.
What is the SMILES notation for 1,2,5,8-tetrahydropyrrolizin-3-one?
The canonical SMILES for 1,2,5,8-tetrahydropyrrolizin-3-one is O=C1CCC2C=CCN12.
What is the InChIKey of 1,2,5,8-tetrahydropyrrolizin-3-one?
The InChIKey is XHOLYJWPGYIDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c9-7-4-3-6-2-1-5-8(6)7/h1-2,6H,3-5H2.
What are the key properties of 1,2,5,8-tetrahydropyrrolizin-3-one?
1,2,5,8-tetrahydropyrrolizin-3-one has a molecular weight of 123.15 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,8-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 14942505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).