3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid

C7H10N2O2 — CID 175801710

IUPAC3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid
SMILESO=C(O)N1C2C=CC1CNC2
InChIInChI=1S/C7H10N2O2/c10-7(11)9-5-1-2-6(9)4-8-3-5/h1-2,5-6,8H,3-4H2,(H,10,11)
InChIKeyWPNXWPDKSGNVJO-UHFFFAOYSA-N
MW154.17 g/mol
LogP-0.12
Rot. Bonds

About 3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid

3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid (PubChem CID 175801710) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid.

Molecular Properties

Compound Name3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid
PubChem CID175801710
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid
SMILESO=C(O)N1C2C=CC1CNC2
InChIInChI=1S/C7H10N2O2/c10-7(11)9-5-1-2-6(9)4-8-3-5/h1-2,5-6,8H,3-4H2,(H,10,11)
InChIKeyWPNXWPDKSGNVJO-UHFFFAOYSA-N
XLogP-0.12
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-0.12
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 3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid?
The IUPAC name of 3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid (CID 175801710) is 3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid.
What is the SMILES notation for 3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid?
The canonical SMILES for 3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid is O=C(O)N1C2C=CC1CNC2.
What is the InChIKey of 3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid?
The InChIKey is WPNXWPDKSGNVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c10-7(11)9-5-1-2-6(9)4-8-3-5/h1-2,5-6,8H,3-4H2,(H,10,11).
What are the key properties of 3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid?
3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid has a molecular weight of 154.17 g/mol, XLogP of -0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid is sourced from PubChem (CID 175801710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).