3-pentyl-1,3-oxazine-2,4-dione

C9H13NO3 — CID 67687451

IUPAC3-pentyl-1,3-oxazine-2,4-dione
SMILESCCCCCn1c(=O)ccoc1=O
InChIInChI=1S/C9H13NO3/c1-2-3-4-6-10-8(11)5-7-13-9(10)12/h5,7H,2-4,6H2,1H3
InChIKeyRRCLSCXPOODQBB-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.99
Rot. Bonds4

About 3-pentyl-1,3-oxazine-2,4-dione

3-pentyl-1,3-oxazine-2,4-dione (PubChem CID 67687451) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-pentyl-1,3-oxazine-2,4-dione.

Molecular Properties

Compound Name3-pentyl-1,3-oxazine-2,4-dione
PubChem CID67687451
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-pentyl-1,3-oxazine-2,4-dione
SMILESCCCCCn1c(=O)ccoc1=O
InChIInChI=1S/C9H13NO3/c1-2-3-4-6-10-8(11)5-7-13-9(10)12/h5,7H,2-4,6H2,1H3
InChIKeyRRCLSCXPOODQBB-UHFFFAOYSA-N
XLogP0.99
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-pentyl-1,3-oxazine-2,4-dione?
The IUPAC name of 3-pentyl-1,3-oxazine-2,4-dione (CID 67687451) is 3-pentyl-1,3-oxazine-2,4-dione.
What is the SMILES notation for 3-pentyl-1,3-oxazine-2,4-dione?
The canonical SMILES for 3-pentyl-1,3-oxazine-2,4-dione is CCCCCn1c(=O)ccoc1=O.
What is the InChIKey of 3-pentyl-1,3-oxazine-2,4-dione?
The InChIKey is RRCLSCXPOODQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-3-4-6-10-8(11)5-7-13-9(10)12/h5,7H,2-4,6H2,1H3.
What are the key properties of 3-pentyl-1,3-oxazine-2,4-dione?
3-pentyl-1,3-oxazine-2,4-dione has a molecular weight of 183.21 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-1,3-oxazine-2,4-dione is sourced from PubChem (CID 67687451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).