4-bromo-2,2,4-trimethyl-1,3-dioxolane

C6H11BrO2 — CID 163687998

IUPAC4-bromo-2,2,4-trimethyl-1,3-dioxolane
SMILESCC1(Br)COC(C)(C)O1
InChIInChI=1S/C6H11BrO2/c1-5(2)8-4-6(3,7)9-5/h4H2,1-3H3
InChIKeyJQNQIUPOTXZOSW-UHFFFAOYSA-N
MW195.06 g/mol
LogP1.88
Rot. Bonds

About 4-bromo-2,2,4-trimethyl-1,3-dioxolane

4-bromo-2,2,4-trimethyl-1,3-dioxolane (PubChem CID 163687998) has the molecular formula C6H11BrO2 and a molecular weight of 195.06 g/mol. Its IUPAC name is 4-bromo-2,2,4-trimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-bromo-2,2,4-trimethyl-1,3-dioxolane
PubChem CID163687998
Molecular FormulaC6H11BrO2
Molecular Weight195.06 g/mol
Exact Mass193.99
IUPAC Name4-bromo-2,2,4-trimethyl-1,3-dioxolane
SMILESCC1(Br)COC(C)(C)O1
InChIInChI=1S/C6H11BrO2/c1-5(2)8-4-6(3,7)9-5/h4H2,1-3H3
InChIKeyJQNQIUPOTXZOSW-UHFFFAOYSA-N
XLogP1.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2,2,4-trimethyl-4-propyl-1,3-dioxolane
CID 58254236
N,N-dimethyl-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)methanamine;ethane
CID 163386010
3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)propan-1-ol
CID 14335626
methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 14595896
[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11106100
(2R)-2-hydroxy-2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]acetamide
CID 171040956
2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 4526019
2,2-dimethyl-5,5-dinitroso-1,3-dioxane
CID 174884545
2,2-dimethyl-5,5-dipropyl-1,3-dioxane
CID 15153766
2,2,4,4,6,6,8,8,10,10-decamethyl-1,3,5,7,9-pentaoxecane
CID 160795972
(1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol
CID 139039054
(5S)-2,2,6,6,8,8-hexamethyl-1,3-dioxaspiro[4.5]decan-7-one
CID 101354312

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,2,4-trimethyl-1,3-dioxolane?
The IUPAC name of 4-bromo-2,2,4-trimethyl-1,3-dioxolane (CID 163687998) is 4-bromo-2,2,4-trimethyl-1,3-dioxolane.
What is the SMILES notation for 4-bromo-2,2,4-trimethyl-1,3-dioxolane?
The canonical SMILES for 4-bromo-2,2,4-trimethyl-1,3-dioxolane is CC1(Br)COC(C)(C)O1.
What is the InChIKey of 4-bromo-2,2,4-trimethyl-1,3-dioxolane?
The InChIKey is JQNQIUPOTXZOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO2/c1-5(2)8-4-6(3,7)9-5/h4H2,1-3H3.
What are the key properties of 4-bromo-2,2,4-trimethyl-1,3-dioxolane?
4-bromo-2,2,4-trimethyl-1,3-dioxolane has a molecular weight of 195.06 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2,4-trimethyl-1,3-dioxolane is sourced from PubChem (CID 163687998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).