sodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate

C6H8Br3NaO3 — CID 88732733

IUPACsodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate
SMILESCC(C)C(OC(=O)[O-])C(Br)(Br)Br.[Na+]
InChIInChI=1S/C6H9Br3O3.Na/c1-3(2)4(6(7,8)9)12-5(10)11;/h3-4H,1-2H3,(H,10,11);/q;+1/p-1
InChIKeyKVQXYMKICSULOQ-UHFFFAOYSA-M
MW390.83 g/mol
LogP-0.79
Rot. Bonds2

About sodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate

sodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate (PubChem CID 88732733) has the molecular formula C6H8Br3NaO3 and a molecular weight of 390.83 g/mol. Its IUPAC name is sodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate.

Molecular Properties

Compound Namesodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate
PubChem CID88732733
Molecular FormulaC6H8Br3NaO3
Molecular Weight390.83 g/mol
Exact Mass387.79
IUPAC Namesodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate
SMILESCC(C)C(OC(=O)[O-])C(Br)(Br)Br.[Na+]
InChIInChI=1S/C6H9Br3O3.Na/c1-3(2)4(6(7,8)9)12-5(10)11;/h3-4H,1-2H3,(H,10,11);/q;+1/p-1
InChIKeyKVQXYMKICSULOQ-UHFFFAOYSA-M
XLogP-0.79
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
diazanium;ethene;bis(propan-2-yl carbonate)
CID 158304225
3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
CID 164747279
propan-2-yl 2,2,2-tribromoacetate
CID 6432844
[(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CID 6999620
2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid
CID 168744782
dipotassium;2-bromo-3,3-dimethylbutanoate;iodide
CID 173041682
2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate
CID 168744820
2,3,3-trimethylbutanoate
CID 18945621
3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684706
2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
2,2-difluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
CID 164747151

Frequently Asked Questions

What is the IUPAC name of sodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate?
The IUPAC name of sodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate (CID 88732733) is sodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate.
What is the SMILES notation for sodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate?
The canonical SMILES for sodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate is CC(C)C(OC(=O)[O-])C(Br)(Br)Br.[Na+].
What is the InChIKey of sodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate?
The InChIKey is KVQXYMKICSULOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9Br3O3.Na/c1-3(2)4(6(7,8)9)12-5(10)11;/h3-4H,1-2H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate?
sodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate has a molecular weight of 390.83 g/mol, XLogP of -0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1,1,1-tribromo-3-methylbutan-2-yl) carbonate is sourced from PubChem (CID 88732733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).