2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

C9H11N3O — CID 142736488

IUPAC2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nccc2n1CC1CCCN21
InChIInChI=1S/C9H11N3O/c13-9-10-4-3-8-11-5-1-2-7(11)6-12(8)9/h3-4,7H,1-2,5-6H2
InChIKeyMOPJHDCHCTUFDT-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.23
Rot. Bonds

About 2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 142736488) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID142736488
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nccc2n1CC1CCCN21
InChIInChI=1S/C9H11N3O/c13-9-10-4-3-8-11-5-1-2-7(11)6-12(8)9/h3-4,7H,1-2,5-6H2
InChIKeyMOPJHDCHCTUFDT-UHFFFAOYSA-N
XLogP0.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of 2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 142736488) is 2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for 2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for 2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is O=c1nccc2n1CC1CCCN21.
What is the InChIKey of 2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is MOPJHDCHCTUFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c13-9-10-4-3-8-11-5-1-2-7(11)6-12(8)9/h3-4,7H,1-2,5-6H2.
What are the key properties of 2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 177.21 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 142736488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).