2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid

C13H11NO3 — CID 2761136

IUPAC2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid
SMILESO=C(O)c1cc2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C13H11NO3/c15-12-10(13(16)17)7-9-4-1-3-8-5-2-6-14(12)11(8)9/h1,3-4,7H,2,5-6H2,(H,16,17)
InChIKeyHMCFZIUMULQCRT-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.65
Rot. Bonds1

About 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid

2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid (PubChem CID 2761136) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid
PubChem CID2761136
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid
SMILESO=C(O)c1cc2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C13H11NO3/c15-12-10(13(16)17)7-9-4-1-3-8-5-2-6-14(12)11(8)9/h1,3-4,7H,2,5-6H2,(H,16,17)
InChIKeyHMCFZIUMULQCRT-UHFFFAOYSA-N
XLogP1.65
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid?
The IUPAC name of 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid (CID 2761136) is 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid.
What is the SMILES notation for 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid?
The canonical SMILES for 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid is O=C(O)c1cc2cccc3c2n(c1=O)CCC3.
What is the InChIKey of 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid?
The InChIKey is HMCFZIUMULQCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-12-10(13(16)17)7-9-4-1-3-8-5-2-6-14(12)11(8)9/h1,3-4,7H,2,5-6H2,(H,16,17).
What are the key properties of 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid?
2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid has a molecular weight of 229.24 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraene-3-carboxylic acid is sourced from PubChem (CID 2761136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).