9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one

C12H11NO — CID 12553003

IUPAC9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one
SMILESCC1=CC2C=CC1C(=O)n1cccc12
InChIInChI=1S/C12H11NO/c1-8-7-9-4-5-10(8)12(14)13-6-2-3-11(9)13/h2-7,9-10H,1H3
InChIKeyFRKRUOGDRUFCRE-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.36
Rot. Bonds

About 9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one

9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one (PubChem CID 12553003) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one.

Molecular Properties

Compound Name9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one
PubChem CID12553003
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one
SMILESCC1=CC2C=CC1C(=O)n1cccc12
InChIInChI=1S/C12H11NO/c1-8-7-9-4-5-10(8)12(14)13-6-2-3-11(9)13/h2-7,9-10H,1H3
InChIKeyFRKRUOGDRUFCRE-UHFFFAOYSA-N
XLogP2.36
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one?
The IUPAC name of 9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one (CID 12553003) is 9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one.
What is the SMILES notation for 9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one?
The canonical SMILES for 9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one is CC1=CC2C=CC1C(=O)n1cccc12.
What is the InChIKey of 9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one?
The InChIKey is FRKRUOGDRUFCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-8-7-9-4-5-10(8)12(14)13-6-2-3-11(9)13/h2-7,9-10H,1H3.
What are the key properties of 9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one?
9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one has a molecular weight of 185.23 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-azatricyclo[6.2.2.02,6]dodeca-2,4,9,11-tetraen-7-one is sourced from PubChem (CID 12553003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).