methyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate

C12H11BrO4 — CID 67528860

IUPACmethyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2OC=CCO2)cc1Br
InChIInChI=1S/C12H11BrO4/c1-15-11(14)9-4-3-8(7-10(9)13)12-16-5-2-6-17-12/h2-5,7,12H,6H2,1H3
InChIKeyMXTBKONLFSQASX-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.79
Rot. Bonds2

About methyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate

methyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate (PubChem CID 67528860) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is methyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate
PubChem CID67528860
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Namemethyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2OC=CCO2)cc1Br
InChIInChI=1S/C12H11BrO4/c1-15-11(14)9-4-3-8(7-10(9)13)12-16-5-2-6-17-12/h2-5,7,12H,6H2,1H3
InChIKeyMXTBKONLFSQASX-UHFFFAOYSA-N
XLogP2.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-(2-aminoethyl)-2-bromobenzoate
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methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
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methyl 4-(3-aminooxolan-3-yl)-2-bromobenzoate
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methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453
1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690766
methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate
CID 166307270
tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate
CID 166078048
methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570
methyl 2-bromo-4-(3-bromopropanoyl)benzoate
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methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate
CID 138672825

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate?
The IUPAC name of methyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate (CID 67528860) is methyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate.
What is the SMILES notation for methyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate?
The canonical SMILES for methyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate is COC(=O)c1ccc(C2OC=CCO2)cc1Br.
What is the InChIKey of methyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate?
The InChIKey is MXTBKONLFSQASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c1-15-11(14)9-4-3-8(7-10(9)13)12-16-5-2-6-17-12/h2-5,7,12H,6H2,1H3.
What are the key properties of methyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate?
methyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate has a molecular weight of 299.12 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(4H-1,3-dioxin-2-yl)benzoate is sourced from PubChem (CID 67528860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).