diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate

C13H14N2O5 — CID 19977741

IUPACdiethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)n(O)c2cccnc12
InChIInChI=1S/C13H14N2O5/c1-3-19-12(16)9-10-8(6-5-7-14-10)15(18)11(9)13(17)20-4-2/h5-7,18H,3-4H2,1-2H3
InChIKeySBSRYMXZQMEFMF-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.63
Rot. Bonds4

About diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate

diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate (PubChem CID 19977741) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate
PubChem CID19977741
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Namediethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)n(O)c2cccnc12
InChIInChI=1S/C13H14N2O5/c1-3-19-12(16)9-10-8(6-5-7-14-10)15(18)11(9)13(17)20-4-2/h5-7,18H,3-4H2,1-2H3
InChIKeySBSRYMXZQMEFMF-UHFFFAOYSA-N
XLogP1.63
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-oxo-1H-1,5-naphthyridine-2,3-dicarboxylate
CID 57068684
ethyl 7-fluoroquinoline-8-carboxylate
CID 71721095
ethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate
CID 137290098
ethyl 6-hydroxyquinoline-8-carboxylate
CID 134613311
ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 143011204
ethyl 1-aminopyrrolo[3,2-b]pyridine-2-carboxylate
CID 141290589
triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate
CID 10548183
diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
CID 45051509
ethyl 4-ethylpyrido[3,2-d]pyrimidine-2-carboxylate
CID 155117108
ethyl 3-aminopyridine-2-carboxylate
CID 565054
ethyl 2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetate
CID 121003422
ethyl thieno[3,2-b]pyridine-3-carboxylate
CID 141156722

Frequently Asked Questions

What is the IUPAC name of diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate?
The IUPAC name of diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate (CID 19977741) is diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)n(O)c2cccnc12.
What is the InChIKey of diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate?
The InChIKey is SBSRYMXZQMEFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-3-19-12(16)9-10-8(6-5-7-14-10)15(18)11(9)13(17)20-4-2/h5-7,18H,3-4H2,1-2H3.
What are the key properties of diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate?
diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate has a molecular weight of 278.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-hydroxypyrrolo[3,2-b]pyridine-2,3-dicarboxylate is sourced from PubChem (CID 19977741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).