4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione

C16H15Br2NO4 — CID 155481618

IUPAC4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
SMILESCCCCCCn1c(=O)c2cc(Br)oc2c2oc(Br)cc2c1=O
InChIInChI=1S/C16H15Br2NO4/c1-2-3-4-5-6-19-15(20)9-7-11(17)22-13(9)14-10(16(19)21)8-12(18)23-14/h7-8H,2-6H2,1H3
InChIKeyYGNYPGVMEAEZOV-UHFFFAOYSA-N
MW445.11 g/mol
LogP4.81
Rot. Bonds5

About 4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione

4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione (PubChem CID 155481618) has the molecular formula C16H15Br2NO4 and a molecular weight of 445.11 g/mol. Its IUPAC name is 4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione.

Molecular Properties

Compound Name4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
PubChem CID155481618
Molecular FormulaC16H15Br2NO4
Molecular Weight445.11 g/mol
Exact Mass442.94
IUPAC Name4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
SMILESCCCCCCn1c(=O)c2cc(Br)oc2c2oc(Br)cc2c1=O
InChIInChI=1S/C16H15Br2NO4/c1-2-3-4-5-6-19-15(20)9-7-11(17)22-13(9)14-10(16(19)21)8-12(18)23-14/h7-8H,2-6H2,1H3
InChIKeyYGNYPGVMEAEZOV-UHFFFAOYSA-N
XLogP4.81
TPSA65.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.11
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione?
The IUPAC name of 4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione (CID 155481618) is 4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione.
What is the SMILES notation for 4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione?
The canonical SMILES for 4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione is CCCCCCn1c(=O)c2cc(Br)oc2c2oc(Br)cc2c1=O.
What is the InChIKey of 4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione?
The InChIKey is YGNYPGVMEAEZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO4/c1-2-3-4-5-6-19-15(20)9-7-11(17)22-13(9)14-10(16(19)21)8-12(18)23-14/h7-8H,2-6H2,1H3.
What are the key properties of 4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione?
4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione has a molecular weight of 445.11 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione is sourced from PubChem (CID 155481618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).