methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate

C10H9BrO3 — CID 146246442

IUPACmethyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1COc2cc(Br)ccc21
InChIInChI=1S/C10H9BrO3/c1-13-10(12)8-5-14-9-4-6(11)2-3-7(8)9/h2-4,8H,5H2,1H3
InChIKeyPBYHGHOTMAMWIL-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.10
Rot. Bonds1

About methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate

methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 146246442) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID146246442
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Namemethyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1COc2cc(Br)ccc21
InChIInChI=1S/C10H9BrO3/c1-13-10(12)8-5-14-9-4-6(11)2-3-7(8)9/h2-4,8H,5H2,1H3
InChIKeyPBYHGHOTMAMWIL-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate (CID 146246442) is methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate is COC(=O)C1COc2cc(Br)ccc21.
What is the InChIKey of methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is PBYHGHOTMAMWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-13-10(12)8-5-14-9-4-6(11)2-3-7(8)9/h2-4,8H,5H2,1H3.
What are the key properties of methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate?
methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 257.08 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 146246442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).