1,2,5,6,7,8-hexahydropyrrolizin-3-one

C7H11NO — CID 566402

IUPAC1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1CCC2CCCN12
InChIInChI=1S/C7H11NO/c9-7-4-3-6-2-1-5-8(6)7/h6H,1-5H2
InChIKeyKSSXTPBFMJHPIR-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.77
Rot. Bonds

About 1,2,5,6,7,8-hexahydropyrrolizin-3-one

1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 566402) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID566402
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1CCC2CCCN12
InChIInChI=1S/C7H11NO/c9-7-4-3-6-2-1-5-8(6)7/h6H,1-5H2
InChIKeyKSSXTPBFMJHPIR-UHFFFAOYSA-N
XLogP0.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of 1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 566402) is 1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for 1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for 1,2,5,6,7,8-hexahydropyrrolizin-3-one is O=C1CCC2CCCN12.
What is the InChIKey of 1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is KSSXTPBFMJHPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c9-7-4-3-6-2-1-5-8(6)7/h6H,1-5H2.
What are the key properties of 1,2,5,6,7,8-hexahydropyrrolizin-3-one?
1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 125.17 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 566402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).