(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate

C15H13NO3 — CID 46227445

IUPAC(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate
SMILESCC(=O)Oc1cc2c3c(nc(C)cc3c1)C=C(C)O2
InChIInChI=1S/C15H13NO3/c1-8-4-11-6-12(19-10(3)17)7-14-15(11)13(16-8)5-9(2)18-14/h4-7H,1-3H3
InChIKeyMUQIDCVJTJAKDS-UHFFFAOYSA-N
MW255.27 g/mol
LogP3.22
Rot. Bonds1

About (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate

(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate (PubChem CID 46227445) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate.

Molecular Properties

Compound Name(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate
PubChem CID46227445
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate
SMILESCC(=O)Oc1cc2c3c(nc(C)cc3c1)C=C(C)O2
InChIInChI=1S/C15H13NO3/c1-8-4-11-6-12(19-10(3)17)7-14-15(11)13(16-8)5-9(2)18-14/h4-7H,1-3H3
InChIKeyMUQIDCVJTJAKDS-UHFFFAOYSA-N
XLogP3.22
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate?
The IUPAC name of (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate (CID 46227445) is (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate.
What is the SMILES notation for (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate?
The canonical SMILES for (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate is CC(=O)Oc1cc2c3c(nc(C)cc3c1)C=C(C)O2.
What is the InChIKey of (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate?
The InChIKey is MUQIDCVJTJAKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-8-4-11-6-12(19-10(3)17)7-14-15(11)13(16-8)5-9(2)18-14/h4-7H,1-3H3.
What are the key properties of (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate?
(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate has a molecular weight of 255.27 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) acetate is sourced from PubChem (CID 46227445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).