6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane

C16H15Cl2NO — CID 142278146

IUPAC6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane
SMILESCC.O=C1c2ccc(Cl)cc2CCc2cc(Cl)cnc21
InChIInChI=1S/C14H9Cl2NO.C2H6/c15-10-3-4-12-8(5-10)1-2-9-6-11(16)7-17-13(9)14(12)18;1-2/h3-7H,1-2H2;1-2H3
InChIKeyQUQKPDNEOMDEDR-UHFFFAOYSA-N
MW308.21 g/mol
LogP4.74
Rot. Bonds

About 6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane

6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane (PubChem CID 142278146) has the molecular formula C16H15Cl2NO and a molecular weight of 308.21 g/mol. Its IUPAC name is 6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane.

Molecular Properties

Compound Name6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane
PubChem CID142278146
Molecular FormulaC16H15Cl2NO
Molecular Weight308.21 g/mol
Exact Mass307.05
IUPAC Name6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane
SMILESCC.O=C1c2ccc(Cl)cc2CCc2cc(Cl)cnc21
InChIInChI=1S/C14H9Cl2NO.C2H6/c15-10-3-4-12-8(5-10)1-2-9-6-11(16)7-17-13(9)14(12)18;1-2/h3-7H,1-2H2;1-2H3
InChIKeyQUQKPDNEOMDEDR-UHFFFAOYSA-N
XLogP4.74
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane?
The IUPAC name of 6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane (CID 142278146) is 6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane.
What is the SMILES notation for 6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane?
The canonical SMILES for 6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane is CC.O=C1c2ccc(Cl)cc2CCc2cc(Cl)cnc21.
What is the InChIKey of 6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane?
The InChIKey is QUQKPDNEOMDEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO.C2H6/c15-10-3-4-12-8(5-10)1-2-9-6-11(16)7-17-13(9)14(12)18;1-2/h3-7H,1-2H2;1-2H3.
What are the key properties of 6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane?
6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane has a molecular weight of 308.21 g/mol, XLogP of 4.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane is sourced from PubChem (CID 142278146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).