ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate

C14H13NO4 — CID 54686487

IUPACethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate
SMILESCCOC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
InChIInChI=1S/C14H13NO4/c1-2-19-14(18)10-12(16)9-5-3-4-8-6-7-15(11(8)9)13(10)17/h3-5,16H,2,6-7H2,1H3
InChIKeyUFMJUWOLIFFYKD-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.44
Rot. Bonds2

About ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate

ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate (PubChem CID 54686487) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate.

Molecular Properties

Compound Nameethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate
PubChem CID54686487
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Nameethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate
SMILESCCOC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
InChIInChI=1S/C14H13NO4/c1-2-19-14(18)10-12(16)9-5-3-4-8-6-7-15(11(8)9)13(10)17/h3-5,16H,2,6-7H2,1H3
InChIKeyUFMJUWOLIFFYKD-UHFFFAOYSA-N
XLogP1.44
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate?
The IUPAC name of ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate (CID 54686487) is ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate.
What is the SMILES notation for ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate?
The canonical SMILES for ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate is CCOC(=O)c1c(O)c2cccc3c2n(c1=O)CC3.
What is the InChIKey of ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate?
The InChIKey is UFMJUWOLIFFYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-2-19-14(18)10-12(16)9-5-3-4-8-6-7-15(11(8)9)13(10)17/h3-5,16H,2,6-7H2,1H3.
What are the key properties of ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate?
ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxylate is sourced from PubChem (CID 54686487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).