methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate

C12H13BrO4 — CID 133061492

IUPACmethyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate
SMILESCOC(=O)C1OCCOC1c1ccccc1Br
InChIInChI=1S/C12H13BrO4/c1-15-12(14)11-10(16-6-7-17-11)8-4-2-3-5-9(8)13/h2-5,10-11H,6-7H2,1H3
InChIKeyNUSLMFYMTNIFON-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.08
Rot. Bonds2

About methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate

methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate (PubChem CID 133061492) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate
PubChem CID133061492
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Namemethyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate
SMILESCOC(=O)C1OCCOC1c1ccccc1Br
InChIInChI=1S/C12H13BrO4/c1-15-12(14)11-10(16-6-7-17-11)8-4-2-3-5-9(8)13/h2-5,10-11H,6-7H2,1H3
InChIKeyNUSLMFYMTNIFON-UHFFFAOYSA-N
XLogP2.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
CID 95212351
methyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate
CID 133058856
methyl 2-(2-bromophenyl)cyclopropane-1-carboxylate
CID 85264672
trans-methyl (1R,5R)-2-(2-bromophenyl)-5-fluorocyclohexane-1-carboxylate
CID 11493390
(2S,3S)-3-(2-bromophenyl)oxirane-2-carboxylic acid
CID 95212315
methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
methyl 5-[2-(2-bromophenyl)morpholin-4-yl]pentanoate
CID 91653639
dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
CID 134890371
N-[[2-(2-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine
CID 79365257
methyl 4-bromo-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
CID 115050456
methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
CID 159601219
[(2S,3S)-3-(2-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 46245357

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate?
The IUPAC name of methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate (CID 133061492) is methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate.
What is the SMILES notation for methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate?
The canonical SMILES for methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate is COC(=O)C1OCCOC1c1ccccc1Br.
What is the InChIKey of methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate?
The InChIKey is NUSLMFYMTNIFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-15-12(14)11-10(16-6-7-17-11)8-4-2-3-5-9(8)13/h2-5,10-11H,6-7H2,1H3.
What are the key properties of methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate?
methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate has a molecular weight of 301.14 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 133061492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).