acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol

C14H19NO3 — CID 21117308

IUPACacetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
SMILESCC(=O)O.Oc1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C12H15NO.C2H4O2/c14-11-7-9-3-1-5-13-6-2-4-10(8-11)12(9)13;1-2(3)4/h7-8,14H,1-6H2;1H3,(H,3,4)
InChIKeyZIJJNRSZTAVELI-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.18
Rot. Bonds

About acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol

acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol (PubChem CID 21117308) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol.

Molecular Properties

Compound Nameacetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
PubChem CID21117308
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameacetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
SMILESCC(=O)O.Oc1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C12H15NO.C2H4O2/c14-11-7-9-3-1-5-13-6-2-4-10(8-11)12(9)13;1-2(3)4/h7-8,14H,1-6H2;1H3,(H,3,4)
InChIKeyZIJJNRSZTAVELI-UHFFFAOYSA-N
XLogP2.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol?
The IUPAC name of acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol (CID 21117308) is acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol.
What is the SMILES notation for acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol?
The canonical SMILES for acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol is CC(=O)O.Oc1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol?
The InChIKey is ZIJJNRSZTAVELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C2H4O2/c14-11-7-9-3-1-5-13-6-2-4-10(8-11)12(9)13;1-2(3)4/h7-8,14H,1-6H2;1H3,(H,3,4).
What are the key properties of acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol?
acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol has a molecular weight of 249.31 g/mol, XLogP of 2.18, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol is sourced from PubChem (CID 21117308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).