1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one

C10H14ClNO — CID 11769513

IUPAC1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one
SMILESO=C1C=C(CCCCl)C2CCCN12
InChIInChI=1S/C10H14ClNO/c11-5-1-3-8-7-10(13)12-6-2-4-9(8)12/h7,9H,1-6H2
InChIKeyLHEVVVQOKBXEJK-UHFFFAOYSA-N
MW199.68 g/mol
LogP1.94
Rot. Bonds3

About 1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one

1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one (PubChem CID 11769513) has the molecular formula C10H14ClNO and a molecular weight of 199.68 g/mol. Its IUPAC name is 1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one
PubChem CID11769513
Molecular FormulaC10H14ClNO
Molecular Weight199.68 g/mol
Exact Mass199.08
IUPAC Name1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one
SMILESO=C1C=C(CCCCl)C2CCCN12
InChIInChI=1S/C10H14ClNO/c11-5-1-3-8-7-10(13)12-6-2-4-9(8)12/h7,9H,1-6H2
InChIKeyLHEVVVQOKBXEJK-UHFFFAOYSA-N
XLogP1.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one?
The IUPAC name of 1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one (CID 11769513) is 1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one.
What is the SMILES notation for 1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one?
The canonical SMILES for 1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one is O=C1C=C(CCCCl)C2CCCN12.
What is the InChIKey of 1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one?
The InChIKey is LHEVVVQOKBXEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO/c11-5-1-3-8-7-10(13)12-6-2-4-9(8)12/h7,9H,1-6H2.
What are the key properties of 1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one?
1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one has a molecular weight of 199.68 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-5,6,7,8-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 11769513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).