3,3-dimethyl-1,3-oxazolidin-3-ium bromide

C5H12BrNO — CID 14859589

IUPAC3,3-dimethyl-1,3-oxazolidin-3-ium bromide
SMILESC[N+]1(C)CCOC1.[Br-]
InChIInChI=1S/C5H12NO.BrH/c1-6(2)3-4-7-5-6;/h3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyCVABJDORQPDVKT-UHFFFAOYSA-M
MW182.06 g/mol
LogP-2.95
Rot. Bonds

About 3,3-dimethyl-1,3-oxazolidin-3-ium bromide

3,3-dimethyl-1,3-oxazolidin-3-ium bromide (PubChem CID 14859589) has the molecular formula C5H12BrNO and a molecular weight of 182.06 g/mol. Its IUPAC name is 3,3-dimethyl-1,3-oxazolidin-3-ium bromide.

Molecular Properties

Compound Name3,3-dimethyl-1,3-oxazolidin-3-ium bromide
PubChem CID14859589
Molecular FormulaC5H12BrNO
Molecular Weight182.06 g/mol
Exact Mass181.01
IUPAC Name3,3-dimethyl-1,3-oxazolidin-3-ium bromide
SMILESC[N+]1(C)CCOC1.[Br-]
InChIInChI=1S/C5H12NO.BrH/c1-6(2)3-4-7-5-6;/h3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyCVABJDORQPDVKT-UHFFFAOYSA-M
XLogP-2.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.06
LogP ≤ 5-2.95
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 3,3-dimethyl-1,3-oxazolidin-3-ium bromide?
The IUPAC name of 3,3-dimethyl-1,3-oxazolidin-3-ium bromide (CID 14859589) is 3,3-dimethyl-1,3-oxazolidin-3-ium bromide.
What is the SMILES notation for 3,3-dimethyl-1,3-oxazolidin-3-ium bromide?
The canonical SMILES for 3,3-dimethyl-1,3-oxazolidin-3-ium bromide is C[N+]1(C)CCOC1.[Br-].
What is the InChIKey of 3,3-dimethyl-1,3-oxazolidin-3-ium bromide?
The InChIKey is CVABJDORQPDVKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12NO.BrH/c1-6(2)3-4-7-5-6;/h3-5H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3,3-dimethyl-1,3-oxazolidin-3-ium bromide?
3,3-dimethyl-1,3-oxazolidin-3-ium bromide has a molecular weight of 182.06 g/mol, XLogP of -2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,3-oxazolidin-3-ium bromide is sourced from PubChem (CID 14859589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).