2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one

C12H13NO — CID 12773183

IUPAC2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one
SMILESCC1=C2CC3C=CC2(C=C3)N(C)C1=O
InChIInChI=1S/C12H13NO/c1-8-10-7-9-3-5-12(10,6-4-9)13(2)11(8)14/h3-6,9H,7H2,1-2H3
InChIKeyNJBMQOXAFZNCJC-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.66
Rot. Bonds

About 2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one

2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one (PubChem CID 12773183) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one.

Molecular Properties

Compound Name2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one
PubChem CID12773183
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one
SMILESCC1=C2CC3C=CC2(C=C3)N(C)C1=O
InChIInChI=1S/C12H13NO/c1-8-10-7-9-3-5-12(10,6-4-9)13(2)11(8)14/h3-6,9H,7H2,1-2H3
InChIKeyNJBMQOXAFZNCJC-UHFFFAOYSA-N
XLogP1.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
The IUPAC name of 2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one (CID 12773183) is 2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one.
What is the SMILES notation for 2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
The canonical SMILES for 2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one is CC1=C2CC3C=CC2(C=C3)N(C)C1=O.
What is the InChIKey of 2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
The InChIKey is NJBMQOXAFZNCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-8-10-7-9-3-5-12(10,6-4-9)13(2)11(8)14/h3-6,9H,7H2,1-2H3.
What are the key properties of 2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one?
2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one has a molecular weight of 187.24 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-2-azatricyclo[5.2.2.01,5]undeca-4,8,10-trien-3-one is sourced from PubChem (CID 12773183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).