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

C17H21NO4 — CID 3059578

IUPACoxalic acid;9-prop-2-enyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene
SMILESC=CCN1CCCC2CC1c1ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C15H19N.C2H2O4/c1-2-9-16-10-5-6-12-11-15(16)14-8-4-3-7-13(12)14;3-1(4)2(5)6/h2-4,7-8,12,15H,1,5-6,9-11H2;(H,3,4)(H,5,6)
InChIKeyZNWBKHREHMOZPR-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.65
Rot. Bonds2

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

oxalic acid;9-prop-2-enyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene (PubChem CID 3059578) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is oxalic acid;9-prop-2-enyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene.

Molecular Properties

Compound Nameoxalic acid;9-prop-2-enyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene
PubChem CID3059578
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameoxalic acid;9-prop-2-enyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene
SMILESC=CCN1CCCC2CC1c1ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C15H19N.C2H2O4/c1-2-9-16-10-5-6-12-11-15(16)14-8-4-3-7-13(12)14;3-1(4)2(5)6/h2-4,7-8,12,15H,1,5-6,9-11H2;(H,3,4)(H,5,6)
InChIKeyZNWBKHREHMOZPR-UHFFFAOYSA-N
XLogP2.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;9-prop-2-enyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene?
The IUPAC name of oxalic acid;9-prop-2-enyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene (CID 3059578) is oxalic acid;9-prop-2-enyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene.
What is the SMILES notation for oxalic acid;9-prop-2-enyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene?
The canonical SMILES for oxalic acid;9-prop-2-enyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene is C=CCN1CCCC2CC1c1ccccc12.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;9-prop-2-enyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene?
The InChIKey is ZNWBKHREHMOZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N.C2H2O4/c1-2-9-16-10-5-6-12-11-15(16)14-8-4-3-7-13(12)14;3-1(4)2(5)6/h2-4,7-8,12,15H,1,5-6,9-11H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;9-prop-2-enyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene?
oxalic acid;9-prop-2-enyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene has a molecular weight of 303.36 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;9-prop-2-enyl-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 3059578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).