1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

C9H11N3O — CID 135525211

IUPAC1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESO=c1c2c(nc3n1CCN3)CCC2
InChIInChI=1S/C9H11N3O/c13-8-6-2-1-3-7(6)11-9-10-4-5-12(8)9/h1-5H2,(H,10,11)
InChIKeyCATDHKKGDNWSLK-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.16
Rot. Bonds

About 1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (PubChem CID 135525211) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.

Molecular Properties

Compound Name1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
PubChem CID135525211
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESO=c1c2c(nc3n1CCN3)CCC2
InChIInChI=1S/C9H11N3O/c13-8-6-2-1-3-7(6)11-9-10-4-5-12(8)9/h1-5H2,(H,10,11)
InChIKeyCATDHKKGDNWSLK-UHFFFAOYSA-N
XLogP0.16
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 ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The IUPAC name of 1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (CID 135525211) is 1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.
What is the SMILES notation for 1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The canonical SMILES for 1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is O=c1c2c(nc3n1CCN3)CCC2.
What is the InChIKey of 1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The InChIKey is CATDHKKGDNWSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c13-8-6-2-1-3-7(6)11-9-10-4-5-12(8)9/h1-5H2,(H,10,11).
What are the key properties of 1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one has a molecular weight of 177.21 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,10-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is sourced from PubChem (CID 135525211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).