7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C9H13NO3 — CID 89415058

IUPAC7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)N1CC2C=CC1C(CO)C2
InChIInChI=1S/C9H13NO3/c11-5-7-3-6-1-2-8(7)10(4-6)9(12)13/h1-2,6-8,11H,3-5H2,(H,12,13)
InChIKeyBNOCFLCLHVODQD-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.53
Rot. Bonds1

About 7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid

7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 89415058) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID89415058
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)N1CC2C=CC1C(CO)C2
InChIInChI=1S/C9H13NO3/c11-5-7-3-6-1-2-8(7)10(4-6)9(12)13/h1-2,6-8,11H,3-5H2,(H,12,13)
InChIKeyBNOCFLCLHVODQD-UHFFFAOYSA-N
XLogP0.53
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.53
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 7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 89415058) is 7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)N1CC2C=CC1C(CO)C2.
What is the InChIKey of 7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is BNOCFLCLHVODQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c11-5-7-3-6-1-2-8(7)10(4-6)9(12)13/h1-2,6-8,11H,3-5H2,(H,12,13).
What are the key properties of 7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 89415058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).