1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid

C10H15NO2 — CID 19903073

IUPAC1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
SMILESCC12C=CC(C)(CC1)C(C(=O)O)N2
InChIInChI=1S/C10H15NO2/c1-9-3-5-10(2,6-4-9)11-7(9)8(12)13/h3,5,7,11H,4,6H2,1-2H3,(H,12,13)
InChIKeyDMPZIBPNBLPEOV-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.16
Rot. Bonds1

About 1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid

1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid (PubChem CID 19903073) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid.

Molecular Properties

Compound Name1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
PubChem CID19903073
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid
SMILESCC12C=CC(C)(CC1)C(C(=O)O)N2
InChIInChI=1S/C10H15NO2/c1-9-3-5-10(2,6-4-9)11-7(9)8(12)13/h3,5,7,11H,4,6H2,1-2H3,(H,12,13)
InChIKeyDMPZIBPNBLPEOV-UHFFFAOYSA-N
XLogP1.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.16
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 1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
The IUPAC name of 1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid (CID 19903073) is 1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid.
What is the SMILES notation for 1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
The canonical SMILES for 1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid is CC12C=CC(C)(CC1)C(C(=O)O)N2.
What is the InChIKey of 1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
The InChIKey is DMPZIBPNBLPEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-9-3-5-10(2,6-4-9)11-7(9)8(12)13/h3,5,7,11H,4,6H2,1-2H3,(H,12,13).
What are the key properties of 1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid?
1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid has a molecular weight of 181.23 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid is sourced from PubChem (CID 19903073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).