5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one

C12H12BrN3O — CID 58574752

IUPAC5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one
SMILESO=c1c2c(nc3cc(Br)ccn13)CCNCC2
InChIInChI=1S/C12H12BrN3O/c13-8-3-6-16-11(7-8)15-10-2-5-14-4-1-9(10)12(16)17/h3,6-7,14H,1-2,4-5H2
InChIKeyDRBDBJPVJJWDDW-UHFFFAOYSA-N
MW294.15 g/mol
LogP1.15
Rot. Bonds

About 5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one

5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 58574752) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

Compound Name5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one
PubChem CID58574752
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one
SMILESO=c1c2c(nc3cc(Br)ccn13)CCNCC2
InChIInChI=1S/C12H12BrN3O/c13-8-3-6-16-11(7-8)15-10-2-5-14-4-1-9(10)12(16)17/h3,6-7,14H,1-2,4-5H2
InChIKeyDRBDBJPVJJWDDW-UHFFFAOYSA-N
XLogP1.15
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
The IUPAC name of 5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one (CID 58574752) is 5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one.
What is the SMILES notation for 5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
The canonical SMILES for 5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one is O=c1c2c(nc3cc(Br)ccn13)CCNCC2.
What is the InChIKey of 5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
The InChIKey is DRBDBJPVJJWDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c13-8-3-6-16-11(7-8)15-10-2-5-14-4-1-9(10)12(16)17/h3,6-7,14H,1-2,4-5H2.
What are the key properties of 5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one?
5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 294.15 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,8,13-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 58574752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).