methyl 3-bromo-1-benzofuran-5-carboxylate

C10H7BrO3 — CID 22481688

IUPACmethyl 3-bromo-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2occ(Br)c2c1
InChIInChI=1S/C10H7BrO3/c1-13-10(12)6-2-3-9-7(4-6)8(11)5-14-9/h2-5H,1H3
InChIKeyCUVRUZJEZNNRPF-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.98
Rot. Bonds1

About methyl 3-bromo-1-benzofuran-5-carboxylate

methyl 3-bromo-1-benzofuran-5-carboxylate (PubChem CID 22481688) has the molecular formula C10H7BrO3 and a molecular weight of 255.07 g/mol. Its IUPAC name is methyl 3-bromo-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-1-benzofuran-5-carboxylate
PubChem CID22481688
Molecular FormulaC10H7BrO3
Molecular Weight255.07 g/mol
Exact Mass253.96
IUPAC Namemethyl 3-bromo-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2occ(Br)c2c1
InChIInChI=1S/C10H7BrO3/c1-13-10(12)6-2-3-9-7(4-6)8(11)5-14-9/h2-5H,1H3
InChIKeyCUVRUZJEZNNRPF-UHFFFAOYSA-N
XLogP2.98
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 3-bromo-1-benzofuran-5-carboxylate (CID 22481688) is methyl 3-bromo-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 3-bromo-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 3-bromo-1-benzofuran-5-carboxylate is COC(=O)c1ccc2occ(Br)c2c1.
What is the InChIKey of methyl 3-bromo-1-benzofuran-5-carboxylate?
The InChIKey is CUVRUZJEZNNRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO3/c1-13-10(12)6-2-3-9-7(4-6)8(11)5-14-9/h2-5H,1H3.
What are the key properties of methyl 3-bromo-1-benzofuran-5-carboxylate?
methyl 3-bromo-1-benzofuran-5-carboxylate has a molecular weight of 255.07 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-1-benzofuran-5-carboxylate is sourced from PubChem (CID 22481688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).