1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

C9H11N3O — CID 145047446

IUPAC1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESO=c1c2c(nc3n1CCC3)CNC2
InChIInChI=1S/C9H11N3O/c13-9-6-4-10-5-7(6)11-8-2-1-3-12(8)9/h10H,1-5H2
InChIKeyAPLWFYJPLSVTKD-UHFFFAOYSA-N
MW177.21 g/mol
LogP-0.21
Rot. Bonds

About 1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (PubChem CID 145047446) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.

Molecular Properties

Compound Name1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
PubChem CID145047446
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESO=c1c2c(nc3n1CCC3)CNC2
InChIInChI=1S/C9H11N3O/c13-9-6-4-10-5-7(6)11-8-2-1-3-12(8)9/h10H,1-5H2
InChIKeyAPLWFYJPLSVTKD-UHFFFAOYSA-N
XLogP-0.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-Dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo(3,4-d)pyrimidin-4-one dihydrochloride hydrate
CID 75530977
2-cyclopropyl-5H,6H,7H-pyrrolo(3,4-d)pyrimidin-4-ol dihydrochloride
CID 137091720
2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol
CID 136108511
2,3-Dimethyl-6,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4(5H)-one
CID 51072226
2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one
CID 83895444
2-Cyclopropyl-6,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4(5H)-one
CID 136108516
2-(3,3,3-Trifluoropropyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941293
2,3-dimethyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 67475081
5-Ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 118974124
5-Methyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 118974363
5-Tert-butyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 132040866
4-Tert-butyl-1,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one
CID 132040868

Frequently Asked Questions

What is the IUPAC name of 1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The IUPAC name of 1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (CID 145047446) is 1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.
What is the SMILES notation for 1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The canonical SMILES for 1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is O=c1c2c(nc3n1CCC3)CNC2.
What is the InChIKey of 1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The InChIKey is APLWFYJPLSVTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c13-9-6-4-10-5-7(6)11-8-2-1-3-12(8)9/h10H,1-5H2.
What are the key properties of 1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one has a molecular weight of 177.21 g/mol, XLogP of -0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is sourced from PubChem (CID 145047446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).