5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one

C11H4Cl2N2O — CID 13144596

IUPAC5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
SMILESO=C1c2nc(Cl)ccc2-c2ccc(Cl)nc21
InChIInChI=1S/C11H4Cl2N2O/c12-7-3-1-5-6-2-4-8(13)15-10(6)11(16)9(5)14-7/h1-4H
InChIKeyWKSYGNARPCDQSR-UHFFFAOYSA-N
MW251.07 g/mol
LogP2.99
Rot. Bonds

About 5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one

5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one (PubChem CID 13144596) has the molecular formula C11H4Cl2N2O and a molecular weight of 251.07 g/mol. Its IUPAC name is 5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one.

Molecular Properties

Compound Name5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
PubChem CID13144596
Molecular FormulaC11H4Cl2N2O
Molecular Weight251.07 g/mol
Exact Mass249.97
IUPAC Name5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
SMILESO=C1c2nc(Cl)ccc2-c2ccc(Cl)nc21
InChIInChI=1S/C11H4Cl2N2O/c12-7-3-1-5-6-2-4-8(13)15-10(6)11(16)9(5)14-7/h1-4H
InChIKeyWKSYGNARPCDQSR-UHFFFAOYSA-N
XLogP2.99
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 52.99
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 5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
The IUPAC name of 5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one (CID 13144596) is 5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one.
What is the SMILES notation for 5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
The canonical SMILES for 5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one is O=C1c2nc(Cl)ccc2-c2ccc(Cl)nc21.
What is the InChIKey of 5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
The InChIKey is WKSYGNARPCDQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl2N2O/c12-7-3-1-5-6-2-4-8(13)15-10(6)11(16)9(5)14-7/h1-4H.
What are the key properties of 5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one?
5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one has a molecular weight of 251.07 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dichloro-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one is sourced from PubChem (CID 13144596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).