8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one

C11H10ClNO2 — CID 14072924

IUPAC8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
SMILESO=C1OCc2ccc(Cl)c3c2N1CCC3
InChIInChI=1S/C11H10ClNO2/c12-9-4-3-7-6-15-11(14)13-5-1-2-8(9)10(7)13/h3-4H,1-2,5-6H2
InChIKeyJUKQNTVNGYSBKF-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.74
Rot. Bonds

About 8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one

8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one (PubChem CID 14072924) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one.

Molecular Properties

Compound Name8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
PubChem CID14072924
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
SMILESO=C1OCc2ccc(Cl)c3c2N1CCC3
InChIInChI=1S/C11H10ClNO2/c12-9-4-3-7-6-15-11(14)13-5-1-2-8(9)10(7)13/h3-4H,1-2,5-6H2
InChIKeyJUKQNTVNGYSBKF-UHFFFAOYSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one?
The IUPAC name of 8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one (CID 14072924) is 8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one.
What is the SMILES notation for 8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one?
The canonical SMILES for 8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one is O=C1OCc2ccc(Cl)c3c2N1CCC3.
What is the InChIKey of 8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one?
The InChIKey is JUKQNTVNGYSBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-9-4-3-7-6-15-11(14)13-5-1-2-8(9)10(7)13/h3-4H,1-2,5-6H2.
What are the key properties of 8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one?
8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one has a molecular weight of 223.66 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one is sourced from PubChem (CID 14072924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).