(3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one

C6H9NO3 — CID 98048360

IUPAC(3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one
SMILESCC1=[N+]([O-])[C@@H](C)COC1=O
InChIInChI=1S/C6H9NO3/c1-4-3-10-6(8)5(2)7(4)9/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyWREIDWVLCUZVNJ-BYPYZUCNSA-N
MW143.14 g/mol
LogP-0.10
Rot. Bonds

About (3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one

(3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one (PubChem CID 98048360) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is (3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one.

Molecular Properties

Compound Name(3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one
PubChem CID98048360
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name(3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one
SMILESCC1=[N+]([O-])[C@@H](C)COC1=O
InChIInChI=1S/C6H9NO3/c1-4-3-10-6(8)5(2)7(4)9/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyWREIDWVLCUZVNJ-BYPYZUCNSA-N
XLogP-0.10
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one?
The IUPAC name of (3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one (CID 98048360) is (3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one.
What is the SMILES notation for (3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one?
The canonical SMILES for (3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one is CC1=[N+]([O-])[C@@H](C)COC1=O.
What is the InChIKey of (3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one?
The InChIKey is WREIDWVLCUZVNJ-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H9NO3/c1-4-3-10-6(8)5(2)7(4)9/h4H,3H2,1-2H3/t4-/m0/s1.
What are the key properties of (3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one?
(3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one has a molecular weight of 143.14 g/mol, XLogP of -0.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one is sourced from PubChem (CID 98048360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).