methyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate

C12H13BrO3 — CID 117458807

IUPACmethyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(Br)cc2c1CCC2
InChIInChI=1S/C12H13BrO3/c1-16-12(15)11(14)10-6-8(13)5-7-3-2-4-9(7)10/h5-6,11,14H,2-4H2,1H3
InChIKeyKLJRUOURBYFHKY-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.14
Rot. Bonds2

About methyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate

methyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate (PubChem CID 117458807) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is methyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate
PubChem CID117458807
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namemethyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(Br)cc2c1CCC2
InChIInChI=1S/C12H13BrO3/c1-16-12(15)11(14)10-6-8(13)5-7-3-2-4-9(7)10/h5-6,11,14H,2-4H2,1H3
InChIKeyKLJRUOURBYFHKY-UHFFFAOYSA-N
XLogP2.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-chloro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
CID 117429650
methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117443512
methyl 2-hydroxy-2-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)acetate
CID 117378924
methyl 2-(5-bromo-3-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117466745
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-(5-bromo-2-propan-2-ylphenyl)-2-hydroxyacetate
CID 117463058
methyl 2-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
CID 117449915
methyl 2-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxyacetate
CID 165351152
(5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate
CID 159737409
ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate
CID 117484723
methyl 2-hydroxy-2-(2-hydroxy-4,5-dimethylphenyl)acetate
CID 117300142

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate (CID 117458807) is methyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate is COC(=O)C(O)c1cc(Br)cc2c1CCC2.
What is the InChIKey of methyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate?
The InChIKey is KLJRUOURBYFHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-16-12(15)11(14)10-6-8(13)5-7-3-2-4-9(7)10/h5-6,11,14H,2-4H2,1H3.
What are the key properties of methyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate?
methyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate has a molecular weight of 285.14 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate is sourced from PubChem (CID 117458807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).