3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

C9H12N2O4 — CID 143364543

IUPAC3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
SMILESO=C(O)N1CC2C=CCC(C1)N2C(=O)O
InChIInChI=1S/C9H12N2O4/c12-8(13)10-4-6-2-1-3-7(5-10)11(6)9(14)15/h1-2,6-7H,3-5H2,(H,12,13)(H,14,15)
InChIKeyRGBZIRZMSLSCSV-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.66
Rot. Bonds

About 3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (PubChem CID 143364543) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.

Molecular Properties

Compound Name3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
PubChem CID143364543
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
SMILESO=C(O)N1CC2C=CCC(C1)N2C(=O)O
InChIInChI=1S/C9H12N2O4/c12-8(13)10-4-6-2-1-3-7(5-10)11(6)9(14)15/h1-2,6-7H,3-5H2,(H,12,13)(H,14,15)
InChIKeyRGBZIRZMSLSCSV-UHFFFAOYSA-N
XLogP0.66
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The IUPAC name of 3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (CID 143364543) is 3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.
What is the SMILES notation for 3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The canonical SMILES for 3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is O=C(O)N1CC2C=CCC(C1)N2C(=O)O.
What is the InChIKey of 3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The InChIKey is RGBZIRZMSLSCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c12-8(13)10-4-6-2-1-3-7(5-10)11(6)9(14)15/h1-2,6-7H,3-5H2,(H,12,13)(H,14,15).
What are the key properties of 3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is sourced from PubChem (CID 143364543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).