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

C10H12N2O — CID 523977

IUPAC1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESO=c1c2c(nc3n1CCC3)CCC2
InChIInChI=1S/C10H12N2O/c13-10-7-3-1-4-8(7)11-9-5-2-6-12(9)10/h1-6H2
InChIKeyBRFWYALXFLAMPV-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.68
Rot. Bonds

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

1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (PubChem CID 523977) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.

Molecular Properties

Compound Name1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
PubChem CID523977
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESO=c1c2c(nc3n1CCC3)CCC2
InChIInChI=1S/C10H12N2O/c13-10-7-3-1-4-8(7)11-9-5-2-6-12(9)10/h1-6H2
InChIKeyBRFWYALXFLAMPV-UHFFFAOYSA-N
XLogP0.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The IUPAC name of 1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (CID 523977) is 1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.
What is the SMILES notation for 1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The canonical SMILES for 1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is O=c1c2c(nc3n1CCC3)CCC2.
What is the InChIKey of 1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The InChIKey is BRFWYALXFLAMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c13-10-7-3-1-4-8(7)11-9-5-2-6-12(9)10/h1-6H2.
What are the key properties of 1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one has a molecular weight of 176.22 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is sourced from PubChem (CID 523977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).