methyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate

C10H8O5 — CID 144933178

IUPACmethyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1Oc2cc(O)ccc2C1=O
InChIInChI=1S/C10H8O5/c1-14-10(13)9-8(12)6-3-2-5(11)4-7(6)15-9/h2-4,9,11H,1H3
InChIKeyYLPDWAQUOPMIHD-UHFFFAOYSA-N
MW208.17 g/mol
LogP0.51
Rot. Bonds1

About methyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate

methyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate (PubChem CID 144933178) has the molecular formula C10H8O5 and a molecular weight of 208.17 g/mol. Its IUPAC name is methyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate
PubChem CID144933178
Molecular FormulaC10H8O5
Molecular Weight208.17 g/mol
Exact Mass208.04
IUPAC Namemethyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1Oc2cc(O)ccc2C1=O
InChIInChI=1S/C10H8O5/c1-14-10(13)9-8(12)6-3-2-5(11)4-7(6)15-9/h2-4,9,11H,1H3
InChIKeyYLPDWAQUOPMIHD-UHFFFAOYSA-N
XLogP0.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate (CID 144933178) is methyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate is COC(=O)C1Oc2cc(O)ccc2C1=O.
What is the InChIKey of methyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate?
The InChIKey is YLPDWAQUOPMIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O5/c1-14-10(13)9-8(12)6-3-2-5(11)4-7(6)15-9/h2-4,9,11H,1H3.
What are the key properties of methyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate?
methyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate has a molecular weight of 208.17 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-3-oxo-1-benzofuran-2-carboxylate is sourced from PubChem (CID 144933178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).