5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid

C13H16N2O5 — CID 46905346

IUPAC5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid
SMILESCc1cc(C2=CC3CCC(C2)N3)on1.O=C(O)C(=O)O
InChIInChI=1S/C11H14N2O.C2H2O4/c1-7-4-11(14-13-7)8-5-9-2-3-10(6-8)12-9;3-1(4)2(5)6/h4-5,9-10,12H,2-3,6H2,1H3;(H,3,4)(H,5,6)
InChIKeyVCKXWWWKDMKLIV-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.05
Rot. Bonds1

About 5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid

5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid (PubChem CID 46905346) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid.

Molecular Properties

Compound Name5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid
PubChem CID46905346
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid
SMILESCc1cc(C2=CC3CCC(C2)N3)on1.O=C(O)C(=O)O
InChIInChI=1S/C11H14N2O.C2H2O4/c1-7-4-11(14-13-7)8-5-9-2-3-10(6-8)12-9;3-1(4)2(5)6/h4-5,9-10,12H,2-3,6H2,1H3;(H,3,4)(H,5,6)
InChIKeyVCKXWWWKDMKLIV-UHFFFAOYSA-N
XLogP1.05
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid?
The IUPAC name of 5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid (CID 46905346) is 5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid.
What is the SMILES notation for 5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid?
The canonical SMILES for 5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid is Cc1cc(C2=CC3CCC(C2)N3)on1.O=C(O)C(=O)O.
What is the InChIKey of 5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid?
The InChIKey is VCKXWWWKDMKLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O.C2H2O4/c1-7-4-11(14-13-7)8-5-9-2-3-10(6-8)12-9;3-1(4)2(5)6/h4-5,9-10,12H,2-3,6H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid?
5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid has a molecular weight of 280.28 g/mol, XLogP of 1.05, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-3-methyl-1,2-oxazole;oxalic acid is sourced from PubChem (CID 46905346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).