5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one

C12H17NO — CID 23564573

IUPAC5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one
SMILESCC1=CC2CC3CN(C)C(=O)C(C2)C13
InChIInChI=1S/C12H17NO/c1-7-3-8-4-9-6-13(2)12(14)10(5-8)11(7)9/h3,8-11H,4-6H2,1-2H3
InChIKeyTYDHKNFSJBYUIY-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.68
Rot. Bonds

About 5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one

5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one (PubChem CID 23564573) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one.

Molecular Properties

Compound Name5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one
PubChem CID23564573
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one
SMILESCC1=CC2CC3CN(C)C(=O)C(C2)C13
InChIInChI=1S/C12H17NO/c1-7-3-8-4-9-6-13(2)12(14)10(5-8)11(7)9/h3,8-11H,4-6H2,1-2H3
InChIKeyTYDHKNFSJBYUIY-UHFFFAOYSA-N
XLogP1.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.68
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 5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one?
The IUPAC name of 5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one (CID 23564573) is 5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one.
What is the SMILES notation for 5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one?
The canonical SMILES for 5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one is CC1=CC2CC3CN(C)C(=O)C(C2)C13.
What is the InChIKey of 5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one?
The InChIKey is TYDHKNFSJBYUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-7-3-8-4-9-6-13(2)12(14)10(5-8)11(7)9/h3,8-11H,4-6H2,1-2H3.
What are the key properties of 5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one?
5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one has a molecular weight of 191.27 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-5-azatricyclo[5.3.1.03,8]undec-9-en-4-one is sourced from PubChem (CID 23564573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).