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

C12H13BrO4 — CID 133058856

IUPACmethyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate
SMILESCOC(=O)C1OCCOC1c1cccc(Br)c1
InChIInChI=1S/C12H13BrO4/c1-15-12(14)11-10(16-5-6-17-11)8-3-2-4-9(13)7-8/h2-4,7,10-11H,5-6H2,1H3
InChIKeyKBBPWARTTVNICN-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.08
Rot. Bonds2

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

methyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate (PubChem CID 133058856) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is methyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate
PubChem CID133058856
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Namemethyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate
SMILESCOC(=O)C1OCCOC1c1cccc(Br)c1
InChIInChI=1S/C12H13BrO4/c1-15-12(14)11-10(16-5-6-17-11)8-3-2-4-9(13)7-8/h2-4,7,10-11H,5-6H2,1H3
InChIKeyKBBPWARTTVNICN-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 3-(2-bromophenyl)-1,4-dioxane-2-carboxylate
CID 133061492
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
CID 166640242
methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate
CID 165395770
methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate
CID 78927097
methyl (2S,3R)-3-(4-bromophenyl)oxirane-2-carboxylate
CID 92981046
2-(3-bromophenyl)-3-methylmorpholine
CID 82623438
methyl (2S,3R)-3-(3-fluorophenyl)oxirane-2-carboxylate
CID 95212361
trans-(1R,2R)-2-(3-bromophenyl)-N-methoxycyclopropane-1-carboxamide
CID 94813050
N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine
CID 79368720
(2R,3R)-2-(3-bromophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034636
methyl (1R,2R,3S,5S)-3-(3-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11724666
methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate
CID 47087641

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate?
The IUPAC name of methyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate (CID 133058856) is methyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate.
What is the SMILES notation for methyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate?
The canonical SMILES for methyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate is COC(=O)C1OCCOC1c1cccc(Br)c1.
What is the InChIKey of methyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate?
The InChIKey is KBBPWARTTVNICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-15-12(14)11-10(16-5-6-17-11)8-3-2-4-9(13)7-8/h2-4,7,10-11H,5-6H2,1H3.
What are the key properties of methyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate?
methyl 3-(3-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-(3-bromophenyl)-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 133058856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).