(2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one

C11H10ClNO2 — CID 165380998

IUPAC(2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one
SMILESO=C1O[C@@H]2CCC[C@@H]2c2nc(Cl)ccc21
InChIInChI=1S/C11H10ClNO2/c12-9-5-4-7-10(13-9)6-2-1-3-8(6)15-11(7)14/h4-6,8H,1-3H2/t6-,8+/m0/s1
InChIKeyJXTDXZVTGBMCPE-POYBYMJQSA-N
MW223.66 g/mol
LogP2.54
Rot. Bonds

About (2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one

(2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one (PubChem CID 165380998) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is (2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one.

Molecular Properties

Compound Name(2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one
PubChem CID165380998
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name(2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one
SMILESO=C1O[C@@H]2CCC[C@@H]2c2nc(Cl)ccc21
InChIInChI=1S/C11H10ClNO2/c12-9-5-4-7-10(13-9)6-2-1-3-8(6)15-11(7)14/h4-6,8H,1-3H2/t6-,8+/m0/s1
InChIKeyJXTDXZVTGBMCPE-POYBYMJQSA-N
XLogP2.54
TPSA39.19 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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
The IUPAC name of (2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one (CID 165380998) is (2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one.
What is the SMILES notation for (2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
The canonical SMILES for (2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one is O=C1O[C@@H]2CCC[C@@H]2c2nc(Cl)ccc21.
What is the InChIKey of (2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
The InChIKey is JXTDXZVTGBMCPE-POYBYMJQSA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-9-5-4-7-10(13-9)6-2-1-3-8(6)15-11(7)14/h4-6,8H,1-3H2/t6-,8+/m0/s1.
What are the key properties of (2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one?
(2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one has a molecular weight of 223.66 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-12-chloro-7-oxa-13-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-8-one is sourced from PubChem (CID 165380998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).