2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide

C9H18BrNO — CID 21280647

IUPAC2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide
SMILESC=CC[NH+]1C(C)OCC1(C)C.[Br-]
InChIInChI=1S/C9H17NO.BrH/c1-5-6-10-8(2)11-7-9(10,3)4;/h5,8H,1,6-7H2,2-4H3;1H
InChIKeySGAYPWBJTGZDLF-UHFFFAOYSA-N
MW236.15 g/mol
LogP-2.78
Rot. Bonds2

About 2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide

2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide (PubChem CID 21280647) has the molecular formula C9H18BrNO and a molecular weight of 236.15 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide.

Molecular Properties

Compound Name2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide
PubChem CID21280647
Molecular FormulaC9H18BrNO
Molecular Weight236.15 g/mol
Exact Mass235.06
IUPAC Name2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide
SMILESC=CC[NH+]1C(C)OCC1(C)C.[Br-]
InChIInChI=1S/C9H17NO.BrH/c1-5-6-10-8(2)11-7-9(10,3)4;/h5,8H,1,6-7H2,2-4H3;1H
InChIKeySGAYPWBJTGZDLF-UHFFFAOYSA-N
XLogP-2.78
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 5-2.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide?
The IUPAC name of 2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide (CID 21280647) is 2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide.
What is the SMILES notation for 2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide?
The canonical SMILES for 2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide is C=CC[NH+]1C(C)OCC1(C)C.[Br-].
What is the InChIKey of 2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide?
The InChIKey is SGAYPWBJTGZDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO.BrH/c1-5-6-10-8(2)11-7-9(10,3)4;/h5,8H,1,6-7H2,2-4H3;1H.
What are the key properties of 2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide?
2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide has a molecular weight of 236.15 g/mol, XLogP of -2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3-prop-2-enyl-1,3-oxazolidin-3-ium bromide is sourced from PubChem (CID 21280647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).