6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one

C13H14BrN3O — CID 58574333

IUPAC6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
SMILESCC1CCc2nc3cc(Br)cnc3c(=O)n2CC1
InChIInChI=1S/C13H14BrN3O/c1-8-2-3-11-16-10-6-9(14)7-15-12(10)13(18)17(11)5-4-8/h6-8H,2-5H2,1H3
InChIKeyOZVYRCDYVSMZGW-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.53
Rot. Bonds

About 6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one

6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one (PubChem CID 58574333) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one.

Molecular Properties

Compound Name6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
PubChem CID58574333
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
SMILESCC1CCc2nc3cc(Br)cnc3c(=O)n2CC1
InChIInChI=1S/C13H14BrN3O/c1-8-2-3-11-16-10-6-9(14)7-15-12(10)13(18)17(11)5-4-8/h6-8H,2-5H2,1H3
InChIKeyOZVYRCDYVSMZGW-UHFFFAOYSA-N
XLogP2.53
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
The IUPAC name of 6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one (CID 58574333) is 6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one.
What is the SMILES notation for 6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
The canonical SMILES for 6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one is CC1CCc2nc3cc(Br)cnc3c(=O)n2CC1.
What is the InChIKey of 6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
The InChIKey is OZVYRCDYVSMZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-8-2-3-11-16-10-6-9(14)7-15-12(10)13(18)17(11)5-4-8/h6-8H,2-5H2,1H3.
What are the key properties of 6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one has a molecular weight of 308.18 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-13-methyl-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one is sourced from PubChem (CID 58574333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).