2,2-dimethyloxazin-2-ium

C6H10NO+ — CID 19784603

IUPAC2,2-dimethyloxazin-2-ium
SMILESC[N+]1(C)C=CC=CO1
InChIInChI=1S/C6H10NO/c1-7(2)5-3-4-6-8-7/h3-6H,1-2H3/q+1
InChIKeyXFERRCGHMYKWQW-UHFFFAOYSA-N
MW112.15 g/mol
LogP1.04
Rot. Bonds

About 2,2-dimethyloxazin-2-ium

2,2-dimethyloxazin-2-ium (PubChem CID 19784603) has the molecular formula C6H10NO+ and a molecular weight of 112.15 g/mol. Its IUPAC name is 2,2-dimethyloxazin-2-ium.

Molecular Properties

Compound Name2,2-dimethyloxazin-2-ium
PubChem CID19784603
Molecular FormulaC6H10NO+
Molecular Weight112.15 g/mol
Exact Mass112.08
IUPAC Name2,2-dimethyloxazin-2-ium
SMILESC[N+]1(C)C=CC=CO1
InChIInChI=1S/C6H10NO/c1-7(2)5-3-4-6-8-7/h3-6H,1-2H3/q+1
InChIKeyXFERRCGHMYKWQW-UHFFFAOYSA-N
XLogP1.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.15
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloxazin-2-ium?
The IUPAC name of 2,2-dimethyloxazin-2-ium (CID 19784603) is 2,2-dimethyloxazin-2-ium.
What is the SMILES notation for 2,2-dimethyloxazin-2-ium?
The canonical SMILES for 2,2-dimethyloxazin-2-ium is C[N+]1(C)C=CC=CO1.
What is the InChIKey of 2,2-dimethyloxazin-2-ium?
The InChIKey is XFERRCGHMYKWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10NO/c1-7(2)5-3-4-6-8-7/h3-6H,1-2H3/q+1.
What are the key properties of 2,2-dimethyloxazin-2-ium?
2,2-dimethyloxazin-2-ium has a molecular weight of 112.15 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloxazin-2-ium is sourced from PubChem (CID 19784603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).