4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride

C11H10ClNO2 — CID 176549696

IUPAC4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride
SMILESCl.O=c1ccn2c3c(cccc13)OCC2
InChIInChI=1S/C11H9NO2.ClH/c13-9-4-5-12-6-7-14-10-3-1-2-8(9)11(10)12;/h1-5H,6-7H2;1H
InChIKeyPNBUNMDYDGDQMF-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.82
Rot. Bonds

About 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride

4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride (PubChem CID 176549696) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride.

Molecular Properties

Compound Name4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride
PubChem CID176549696
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride
SMILESCl.O=c1ccn2c3c(cccc13)OCC2
InChIInChI=1S/C11H9NO2.ClH/c13-9-4-5-12-6-7-14-10-3-1-2-8(9)11(10)12;/h1-5H,6-7H2;1H
InChIKeyPNBUNMDYDGDQMF-UHFFFAOYSA-N
XLogP1.82
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride?
The IUPAC name of 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride (CID 176549696) is 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride.
What is the SMILES notation for 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride?
The canonical SMILES for 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride is Cl.O=c1ccn2c3c(cccc13)OCC2.
What is the InChIKey of 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride?
The InChIKey is PNBUNMDYDGDQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2.ClH/c13-9-4-5-12-6-7-14-10-3-1-2-8(9)11(10)12;/h1-5H,6-7H2;1H.
What are the key properties of 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride?
4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride has a molecular weight of 223.66 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one;hydrochloride is sourced from PubChem (CID 176549696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).