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

C14H9Br2NO — CID 59110178

IUPAC6,12-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2cccc(Br)c2CCc2cc(Br)cnc21
InChIInChI=1S/C14H9Br2NO/c15-9-6-8-4-5-10-11(2-1-3-12(10)16)14(18)13(8)17-7-9/h1-3,6-7H,4-5H2
InChIKeyUJMVZPUTLGIMKY-UHFFFAOYSA-N
MW367.04 g/mol
LogP3.94
Rot. Bonds

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

6,12-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 59110178) has the molecular formula C14H9Br2NO and a molecular weight of 367.04 g/mol. Its IUPAC name is 6,12-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name6,12-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID59110178
Molecular FormulaC14H9Br2NO
Molecular Weight367.04 g/mol
Exact Mass364.91
IUPAC Name6,12-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2cccc(Br)c2CCc2cc(Br)cnc21
InChIInChI=1S/C14H9Br2NO/c15-9-6-8-4-5-10-11(2-1-3-12(10)16)14(18)13(8)17-7-9/h1-3,6-7H,4-5H2
InChIKeyUJMVZPUTLGIMKY-UHFFFAOYSA-N
XLogP3.94
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.04
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,12-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 6,12-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 59110178) is 6,12-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 6,12-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 6,12-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is O=C1c2cccc(Br)c2CCc2cc(Br)cnc21.
What is the InChIKey of 6,12-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is UJMVZPUTLGIMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2NO/c15-9-6-8-4-5-10-11(2-1-3-12(10)16)14(18)13(8)17-7-9/h1-3,6-7H,4-5H2.
What are the key properties of 6,12-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
6,12-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 367.04 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-dibromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 59110178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).