(11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride

C13H16ClNO2 — CID 22153430

IUPAC(11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride
SMILESCN1CCc2cccc3oc(CO)c(c23)C1.Cl
InChIInChI=1S/C13H15NO2.ClH/c1-14-6-5-9-3-2-4-11-13(9)10(7-14)12(8-15)16-11;/h2-4,15H,5-8H2,1H3;1H
InChIKeyPHXFYKZIYYRUOW-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.33
Rot. Bonds1

About (11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride

(11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride (PubChem CID 22153430) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride.

Molecular Properties

Compound Name(11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride
PubChem CID22153430
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride
SMILESCN1CCc2cccc3oc(CO)c(c23)C1.Cl
InChIInChI=1S/C13H15NO2.ClH/c1-14-6-5-9-3-2-4-11-13(9)10(7-14)12(8-15)16-11;/h2-4,15H,5-8H2,1H3;1H
InChIKeyPHXFYKZIYYRUOW-UHFFFAOYSA-N
XLogP2.33
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride?
The IUPAC name of (11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride (CID 22153430) is (11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride.
What is the SMILES notation for (11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride?
The canonical SMILES for (11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride is CN1CCc2cccc3oc(CO)c(c23)C1.Cl.
What is the InChIKey of (11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride?
The InChIKey is PHXFYKZIYYRUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.ClH/c1-14-6-5-9-3-2-4-11-13(9)10(7-14)12(8-15)16-11;/h2-4,15H,5-8H2,1H3;1H.
What are the key properties of (11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride?
(11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride has a molecular weight of 253.73 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11-methyl-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)methanol;hydrochloride is sourced from PubChem (CID 22153430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).