bis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid

C12H20N2O6 — CID 91663927

IUPACbis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid
SMILESC1OC2CNC1C2.C1OC2CNC1C2.O=C(O)C(=O)O
InChIInChI=1S/2C5H9NO.C2H2O4/c2*1-4-3-7-5(1)2-6-4;3-1(4)2(5)6/h2*4-6H,1-3H2;(H,3,4)(H,5,6)
InChIKeyYNSNAVAMSHBSLQ-UHFFFAOYSA-N
MW288.30 g/mol
LogP-1.35
Rot. Bonds

About bis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid

bis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid (PubChem CID 91663927) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is bis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid.

Molecular Properties

Compound Namebis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid
PubChem CID91663927
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Namebis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid
SMILESC1OC2CNC1C2.C1OC2CNC1C2.O=C(O)C(=O)O
InChIInChI=1S/2C5H9NO.C2H2O4/c2*1-4-3-7-5(1)2-6-4;3-1(4)2(5)6/h2*4-6H,1-3H2;(H,3,4)(H,5,6)
InChIKeyYNSNAVAMSHBSLQ-UHFFFAOYSA-N
XLogP-1.35
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 bis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid?
The IUPAC name of bis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid (CID 91663927) is bis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid.
What is the SMILES notation for bis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid?
The canonical SMILES for bis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid is C1OC2CNC1C2.C1OC2CNC1C2.O=C(O)C(=O)O.
What is the InChIKey of bis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid?
The InChIKey is YNSNAVAMSHBSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H9NO.C2H2O4/c2*1-4-3-7-5(1)2-6-4;3-1(4)2(5)6/h2*4-6H,1-3H2;(H,3,4)(H,5,6).
What are the key properties of bis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid?
bis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid has a molecular weight of 288.30 g/mol, XLogP of -1.35, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-oxa-5-azabicyclo[2.2.1]heptane);oxalic acid is sourced from PubChem (CID 91663927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).