3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one

C13H19NO2 — CID 11775688

IUPAC3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one
SMILESCCCCOCc1ccc2n1CCCC2=O
InChIInChI=1S/C13H19NO2/c1-2-3-9-16-10-11-6-7-12-13(15)5-4-8-14(11)12/h6-7H,2-5,8-10H2,1H3
InChIKeyFQSOULCUJFWKPP-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.78
Rot. Bonds5

About 3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one

3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one (PubChem CID 11775688) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one.

Molecular Properties

Compound Name3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one
PubChem CID11775688
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one
SMILESCCCCOCc1ccc2n1CCCC2=O
InChIInChI=1S/C13H19NO2/c1-2-3-9-16-10-11-6-7-12-13(15)5-4-8-14(11)12/h6-7H,2-5,8-10H2,1H3
InChIKeyFQSOULCUJFWKPP-UHFFFAOYSA-N
XLogP2.78
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one?
The IUPAC name of 3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one (CID 11775688) is 3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one.
What is the SMILES notation for 3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one?
The canonical SMILES for 3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one is CCCCOCc1ccc2n1CCCC2=O.
What is the InChIKey of 3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one?
The InChIKey is FQSOULCUJFWKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-9-16-10-11-6-7-12-13(15)5-4-8-14(11)12/h6-7H,2-5,8-10H2,1H3.
What are the key properties of 3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one?
3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one has a molecular weight of 221.30 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxymethyl)-6,7-dihydro-5H-indolizin-8-one is sourced from PubChem (CID 11775688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).