methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate

C11H11BrO4 — CID 160854567

IUPACmethyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)C(C)C(O)O2
InChIInChI=1S/C11H11BrO4/c1-5-7-3-6(11(14)15-2)4-8(12)9(7)16-10(5)13/h3-5,10,13H,1-2H3
InChIKeyAGWWZQLZQWEEAV-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.05
Rot. Bonds1

About methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate

methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 160854567) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID160854567
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Namemethyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)C(C)C(O)O2
InChIInChI=1S/C11H11BrO4/c1-5-7-3-6(11(14)15-2)4-8(12)9(7)16-10(5)13/h3-5,10,13H,1-2H3
InChIKeyAGWWZQLZQWEEAV-UHFFFAOYSA-N
XLogP2.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
CID 131617097
methyl 3-acetyl-5-bromo-4-hydroxybenzoate
CID 15818980
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496
methyl 3-bromo-4-hydroxy-5-(2-methylidenecyclopentyl)benzoate
CID 118098431
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
methyl 9-bromo-4-methyl-2,5-dihydro-1-benzoxepine-7-carboxylate
CID 118096707
methyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate
CID 18664203
methyl 7-bromo-3-methyl-1-benzofuran-5-carboxylate
CID 139561433
methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate
CID 155591593
methyl 3-bromo-5-hydroxy-4-phenylbenzoate
CID 134986293
methyl 7-bromo-2-ethenyl-2-methyl-3H-1-benzofuran-5-carboxylate
CID 118096675

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate (CID 160854567) is methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate is COC(=O)c1cc(Br)c2c(c1)C(C)C(O)O2.
What is the InChIKey of methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is AGWWZQLZQWEEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-5-7-3-6(11(14)15-2)4-8(12)9(7)16-10(5)13/h3-5,10,13H,1-2H3.
What are the key properties of methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate?
methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 287.11 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 160854567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).