9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one

C13H23NO2 — CID 100980868

IUPAC9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one
SMILESCCCCCC12CCCC(=O)N1CCCO2
InChIInChI=1S/C13H23NO2/c1-2-3-4-8-13-9-5-7-12(15)14(13)10-6-11-16-13/h2-11H2,1H3
InChIKeyAFFIYOASUZOHMF-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.70
Rot. Bonds4

About 9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one

9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one (PubChem CID 100980868) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one.

Molecular Properties

Compound Name9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one
PubChem CID100980868
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one
SMILESCCCCCC12CCCC(=O)N1CCCO2
InChIInChI=1S/C13H23NO2/c1-2-3-4-8-13-9-5-7-12(15)14(13)10-6-11-16-13/h2-11H2,1H3
InChIKeyAFFIYOASUZOHMF-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one?
The IUPAC name of 9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one (CID 100980868) is 9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one.
What is the SMILES notation for 9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one?
The canonical SMILES for 9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one is CCCCCC12CCCC(=O)N1CCCO2.
What is the InChIKey of 9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one?
The InChIKey is AFFIYOASUZOHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-2-3-4-8-13-9-5-7-12(15)14(13)10-6-11-16-13/h2-11H2,1H3.
What are the key properties of 9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one?
9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one has a molecular weight of 225.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-pentyl-2,3,4,7,8,9-hexahydropyrido[2,1-b][1,3]oxazin-6-one is sourced from PubChem (CID 100980868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).