5-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid

C12H14N2O5 — CID 67796473

IUPAC5-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid
SMILESC(=C1\CN2CCC1C2)\c1cnco1.O=C(O)C(=O)O
InChIInChI=1S/C10H12N2O.C2H2O4/c1-2-12-5-8(1)9(6-12)3-10-4-11-7-13-10;3-1(4)2(5)6/h3-4,7-8H,1-2,5-6H2;(H,3,4)(H,5,6)/b9-3+;
InChIKeyKQVVNMUJSZEHFY-JSGFVSQVSA-N
MW266.25 g/mol
LogP0.55
Rot. Bonds1

About 5-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid

5-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid (PubChem CID 67796473) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 5-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid.

Molecular Properties

Compound Name5-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid
PubChem CID67796473
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name5-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid
SMILESC(=C1\CN2CCC1C2)\c1cnco1.O=C(O)C(=O)O
InChIInChI=1S/C10H12N2O.C2H2O4/c1-2-12-5-8(1)9(6-12)3-10-4-11-7-13-10;3-1(4)2(5)6/h3-4,7-8H,1-2,5-6H2;(H,3,4)(H,5,6)/b9-3+;
InChIKeyKQVVNMUJSZEHFY-JSGFVSQVSA-N
XLogP0.55
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.55
H-Bond Donors ≤ 52
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-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid?
The IUPAC name of 5-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid (CID 67796473) is 5-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid.
What is the SMILES notation for 5-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid?
The canonical SMILES for 5-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid is C(=C1\CN2CCC1C2)\c1cnco1.O=C(O)C(=O)O.
What is the InChIKey of 5-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid?
The InChIKey is KQVVNMUJSZEHFY-JSGFVSQVSA-N. The full InChI is InChI=1S/C10H12N2O.C2H2O4/c1-2-12-5-8(1)9(6-12)3-10-4-11-7-13-10;3-1(4)2(5)6/h3-4,7-8H,1-2,5-6H2;(H,3,4)(H,5,6)/b9-3+;.
What are the key properties of 5-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid?
5-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid has a molecular weight of 266.25 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-azabicyclo[2.2.1]heptan-3-ylidenemethyl]-1,3-oxazole;oxalic acid is sourced from PubChem (CID 67796473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).