1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one

C12H13N3O — CID 1472978

IUPAC1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
SMILESO=c1c2cccnc2nc2n1CCCCC2
InChIInChI=1S/C12H13N3O/c16-12-9-5-4-7-13-11(9)14-10-6-2-1-3-8-15(10)12/h4-5,7H,1-3,6,8H2
InChIKeyGBCLDTSXPWMLHG-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.52
Rot. Bonds

About 1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one

1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one (PubChem CID 1472978) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one.

Molecular Properties

Compound Name1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
PubChem CID1472978
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
SMILESO=c1c2cccnc2nc2n1CCCCC2
InChIInChI=1S/C12H13N3O/c16-12-9-5-4-7-13-11(9)14-10-6-2-1-3-8-15(10)12/h4-5,7H,1-3,6,8H2
InChIKeyGBCLDTSXPWMLHG-UHFFFAOYSA-N
XLogP1.52
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
The IUPAC name of 1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one (CID 1472978) is 1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one.
What is the SMILES notation for 1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
The canonical SMILES for 1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one is O=c1c2cccnc2nc2n1CCCCC2.
What is the InChIKey of 1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
The InChIKey is GBCLDTSXPWMLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c16-12-9-5-4-7-13-11(9)14-10-6-2-1-3-8-15(10)12/h4-5,7H,1-3,6,8H2.
What are the key properties of 1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one?
1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one has a molecular weight of 215.26 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one is sourced from PubChem (CID 1472978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).