13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C11H9BrN2O2 — CID 118617039

IUPAC13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3ccc(Br)cn13)CCCO2
InChIInChI=1S/C11H9BrN2O2/c12-7-3-4-9-13-8-2-1-5-16-10(8)11(15)14(9)6-7/h3-4,6H,1-2,5H2
InChIKeyMJUYFRGQJDDBNO-UHFFFAOYSA-N
MW281.11 g/mol
LogP1.78
Rot. Bonds

About 13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 118617039) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is 13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID118617039
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3ccc(Br)cn13)CCCO2
InChIInChI=1S/C11H9BrN2O2/c12-7-3-4-9-13-8-2-1-5-16-10(8)11(15)14(9)6-7/h3-4,6H,1-2,5H2
InChIKeyMJUYFRGQJDDBNO-UHFFFAOYSA-N
XLogP1.78
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 118617039) is 13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=c1c2c(nc3ccc(Br)cn13)CCCO2.
What is the InChIKey of 13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is MJUYFRGQJDDBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c12-7-3-4-9-13-8-2-1-5-16-10(8)11(15)14(9)6-7/h3-4,6H,1-2,5H2.
What are the key properties of 13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 281.11 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-4-oxa-1,9-diazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 118617039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).