2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid

C12H11NO3 — CID 151713524

IUPAC2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid
SMILESO=C(O)C1=CC2NCOc3cccc(c32)C1
InChIInChI=1S/C12H11NO3/c14-12(15)8-4-7-2-1-3-10-11(7)9(5-8)13-6-16-10/h1-3,5,9,13H,4,6H2,(H,14,15)
InChIKeyRHAZJEQJHGQUSI-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.23
Rot. Bonds1

About 2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid

2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid (PubChem CID 151713524) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid.

Molecular Properties

Compound Name2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid
PubChem CID151713524
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid
SMILESO=C(O)C1=CC2NCOc3cccc(c32)C1
InChIInChI=1S/C12H11NO3/c14-12(15)8-4-7-2-1-3-10-11(7)9(5-8)13-6-16-10/h1-3,5,9,13H,4,6H2,(H,14,15)
InChIKeyRHAZJEQJHGQUSI-UHFFFAOYSA-N
XLogP1.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid?
The IUPAC name of 2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid (CID 151713524) is 2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid.
What is the SMILES notation for 2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid?
The canonical SMILES for 2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid is O=C(O)C1=CC2NCOc3cccc(c32)C1.
What is the InChIKey of 2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid?
The InChIKey is RHAZJEQJHGQUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-12(15)8-4-7-2-1-3-10-11(7)9(5-8)13-6-16-10/h1-3,5,9,13H,4,6H2,(H,14,15).
What are the key properties of 2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid?
2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-4-azatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-7-carboxylic acid is sourced from PubChem (CID 151713524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).