2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid

C12H17NO2 — CID 66486578

IUPAC2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid
SMILESO=C(O)CN1CC2C3C=CC(CC3)C2C1
InChIInChI=1S/C12H17NO2/c14-12(15)7-13-5-10-8-1-2-9(4-3-8)11(10)6-13/h1-2,8-11H,3-7H2,(H,14,15)
InChIKeyGWVNBONEEQBMCQ-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.22
Rot. Bonds2

About 2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid

2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid (PubChem CID 66486578) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid
PubChem CID66486578
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid
SMILESO=C(O)CN1CC2C3C=CC(CC3)C2C1
InChIInChI=1S/C12H17NO2/c14-12(15)7-13-5-10-8-1-2-9(4-3-8)11(10)6-13/h1-2,8-11H,3-7H2,(H,14,15)
InChIKeyGWVNBONEEQBMCQ-UHFFFAOYSA-N
XLogP1.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
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 2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid?
The IUPAC name of 2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid (CID 66486578) is 2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid.
What is the SMILES notation for 2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid?
The canonical SMILES for 2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid is O=C(O)CN1CC2C3C=CC(CC3)C2C1.
What is the InChIKey of 2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid?
The InChIKey is GWVNBONEEQBMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c14-12(15)7-13-5-10-8-1-2-9(4-3-8)11(10)6-13/h1-2,8-11H,3-7H2,(H,14,15).
What are the key properties of 2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid?
2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid has a molecular weight of 207.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetic acid is sourced from PubChem (CID 66486578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).