methyl 1-benzofuran-3-carboxylate

C10H8O3 — CID 12777099

IUPACmethyl 1-benzofuran-3-carboxylate
SMILESCOC(=O)c1coc2ccccc12
InChIInChI=1S/C10H8O3/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyJBZWEVLMFYQKKZ-UHFFFAOYSA-N
MW176.17 g/mol
LogP2.22
Rot. Bonds1

About methyl 1-benzofuran-3-carboxylate

methyl 1-benzofuran-3-carboxylate (PubChem CID 12777099) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is methyl 1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzofuran-3-carboxylate
PubChem CID12777099
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Namemethyl 1-benzofuran-3-carboxylate
SMILESCOC(=O)c1coc2ccccc12
InChIInChI=1S/C10H8O3/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyJBZWEVLMFYQKKZ-UHFFFAOYSA-N
XLogP2.22
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzofuran-3-carboxylate?
The IUPAC name of methyl 1-benzofuran-3-carboxylate (CID 12777099) is methyl 1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 1-benzofuran-3-carboxylate is COC(=O)c1coc2ccccc12.
What is the InChIKey of methyl 1-benzofuran-3-carboxylate?
The InChIKey is JBZWEVLMFYQKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3/c1-12-10(11)8-6-13-9-5-3-2-4-7(8)9/h2-6H,1H3.
What are the key properties of methyl 1-benzofuran-3-carboxylate?
methyl 1-benzofuran-3-carboxylate has a molecular weight of 176.17 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzofuran-3-carboxylate is sourced from PubChem (CID 12777099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).