methyl 3-bromo-2,6-dideuteriobenzoate

C8H7BrO2 — CID 101134135

IUPACmethyl 3-bromo-2,6-dideuteriobenzoate
SMILES[2H]c1ccc(Br)c([2H])c1C(=O)OC
InChIInChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3/i3D,5D
InChIKeyKMFJVYMFCAIRAN-XBTCESIDSA-N
MW217.06 g/mol
LogP2.24
Rot. Bonds1

About methyl 3-bromo-2,6-dideuteriobenzoate

methyl 3-bromo-2,6-dideuteriobenzoate (PubChem CID 101134135) has the molecular formula C8H7BrO2 and a molecular weight of 217.06 g/mol. Its IUPAC name is methyl 3-bromo-2,6-dideuteriobenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2,6-dideuteriobenzoate
PubChem CID101134135
Molecular FormulaC8H7BrO2
Molecular Weight217.06 g/mol
Exact Mass215.98
IUPAC Namemethyl 3-bromo-2,6-dideuteriobenzoate
SMILES[2H]c1ccc(Br)c([2H])c1C(=O)OC
InChIInChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3/i3D,5D
InChIKeyKMFJVYMFCAIRAN-XBTCESIDSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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methyl 3-bromo-5-(2-hydroxyphenyl)benzoate
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(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
ethane;methoxymethane;methyl benzoate
CID 90999424
CID 159558349
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CID 70265363
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methyl 4-(3-bromophenyl)furan-2-carboxylate
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dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2,6-dideuteriobenzoate?
The IUPAC name of methyl 3-bromo-2,6-dideuteriobenzoate (CID 101134135) is methyl 3-bromo-2,6-dideuteriobenzoate.
What is the SMILES notation for methyl 3-bromo-2,6-dideuteriobenzoate?
The canonical SMILES for methyl 3-bromo-2,6-dideuteriobenzoate is [2H]c1ccc(Br)c([2H])c1C(=O)OC.
What is the InChIKey of methyl 3-bromo-2,6-dideuteriobenzoate?
The InChIKey is KMFJVYMFCAIRAN-XBTCESIDSA-N. The full InChI is InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3/i3D,5D.
What are the key properties of methyl 3-bromo-2,6-dideuteriobenzoate?
methyl 3-bromo-2,6-dideuteriobenzoate has a molecular weight of 217.06 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2,6-dideuteriobenzoate is sourced from PubChem (CID 101134135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).