9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid

C14H17NO4 — CID 3059574

IUPAC9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2c(c1)C1CCCNC2C1
InChIInChI=1S/C12H15N.C2H2O4/c1-2-6-11-10(5-1)9-4-3-7-13-12(11)8-9;3-1(4)2(5)6/h1-2,5-6,9,12-13H,3-4,7-8H2;(H,3,4)(H,5,6)
InChIKeyJSFJNMXHEMNNTP-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.75
Rot. Bonds

About 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid

9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid (PubChem CID 3059574) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid.

Molecular Properties

Compound Name9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid
PubChem CID3059574
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2c(c1)C1CCCNC2C1
InChIInChI=1S/C12H15N.C2H2O4/c1-2-6-11-10(5-1)9-4-3-7-13-12(11)8-9;3-1(4)2(5)6/h1-2,5-6,9,12-13H,3-4,7-8H2;(H,3,4)(H,5,6)
InChIKeyJSFJNMXHEMNNTP-UHFFFAOYSA-N
XLogP1.75
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid?
The IUPAC name of 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid (CID 3059574) is 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid.
What is the SMILES notation for 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid?
The canonical SMILES for 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid is O=C(O)C(=O)O.c1ccc2c(c1)C1CCCNC2C1.
What is the InChIKey of 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid?
The InChIKey is JSFJNMXHEMNNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C2H2O4/c1-2-6-11-10(5-1)9-4-3-7-13-12(11)8-9;3-1(4)2(5)6/h1-2,5-6,9,12-13H,3-4,7-8H2;(H,3,4)(H,5,6).
What are the key properties of 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid?
9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid has a molecular weight of 263.29 g/mol, XLogP of 1.75, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene;oxalic acid is sourced from PubChem (CID 3059574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).