ethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate

C14H11NO6 — CID 70822687

IUPACethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate
SMILESCCOC(=O)c1c(O)c(O)cc2oc3cc[nH]c(=O)c3c12
InChIInChI=1S/C14H11NO6/c1-2-20-14(19)11-9-8(5-6(16)12(11)17)21-7-3-4-15-13(18)10(7)9/h3-5,16-17H,2H2,1H3,(H,15,18)
InChIKeyDZZGZPUYWJYTNG-UHFFFAOYSA-N
MW289.24 g/mol
LogP1.86
Rot. Bonds2

About ethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate

ethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate (PubChem CID 70822687) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is ethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate.

Molecular Properties

Compound Nameethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate
PubChem CID70822687
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Nameethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate
SMILESCCOC(=O)c1c(O)c(O)cc2oc3cc[nH]c(=O)c3c12
InChIInChI=1S/C14H11NO6/c1-2-20-14(19)11-9-8(5-6(16)12(11)17)21-7-3-4-15-13(18)10(7)9/h3-5,16-17H,2H2,1H3,(H,15,18)
InChIKeyDZZGZPUYWJYTNG-UHFFFAOYSA-N
XLogP1.86
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,5,7-trihydroxy-2-oxochromene-6-carboxylate
CID 71350381
ethyl 3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 54697099
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate
CID 54734584
ethyl 2-bromo-6-fluoro-3-hydroxybenzoate
CID 130800843
ethyl 6-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
CID 54738298
ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate
CID 163379939
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419
ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 687106
ethyl 2-oxo-3-propyl-1H-pyridine-4-carboxylate
CID 151936228
ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate
CID 25016408
ethyl 4-hydroxy-1H-indole-6-carboxylate
CID 53399512

Frequently Asked Questions

What is the IUPAC name of ethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate?
The IUPAC name of ethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate (CID 70822687) is ethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate.
What is the SMILES notation for ethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate?
The canonical SMILES for ethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate is CCOC(=O)c1c(O)c(O)cc2oc3cc[nH]c(=O)c3c12.
What is the InChIKey of ethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate?
The InChIKey is DZZGZPUYWJYTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6/c1-2-20-14(19)11-9-8(5-6(16)12(11)17)21-7-3-4-15-13(18)10(7)9/h3-5,16-17H,2H2,1H3,(H,15,18).
What are the key properties of ethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate?
ethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate has a molecular weight of 289.24 g/mol, XLogP of 1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-dihydroxy-1-oxo-2H-[1]benzofuro[3,2-c]pyridine-9-carboxylate is sourced from PubChem (CID 70822687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).