methyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate

C10H9BrO3 — CID 130750039

IUPACmethyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1ccc(Br)c2c1OCC2
InChIInChI=1S/C10H9BrO3/c1-13-10(12)7-2-3-8(11)6-4-5-14-9(6)7/h2-3H,4-5H2,1H3
InChIKeyJIYGVWAQCAFVCJ-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.17
Rot. Bonds1

About methyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate

methyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate (PubChem CID 130750039) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is methyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate
PubChem CID130750039
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Namemethyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1ccc(Br)c2c1OCC2
InChIInChI=1S/C10H9BrO3/c1-13-10(12)7-2-3-8(11)6-4-5-14-9(6)7/h2-3H,4-5H2,1H3
InChIKeyJIYGVWAQCAFVCJ-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate (CID 130750039) is methyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate is COC(=O)c1ccc(Br)c2c1OCC2.
What is the InChIKey of methyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate?
The InChIKey is JIYGVWAQCAFVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-13-10(12)7-2-3-8(11)6-4-5-14-9(6)7/h2-3H,4-5H2,1H3.
What are the key properties of methyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate?
methyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate has a molecular weight of 257.08 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2,3-dihydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 130750039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).