10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one

C12H15NO — CID 134943569

IUPAC10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one
SMILESC#CC1(C)C2CCC1C1C(=O)NCC12
InChIInChI=1S/C12H15NO/c1-3-12(2)8-4-5-9(12)10-7(8)6-13-11(10)14/h1,7-10H,4-6H2,2H3,(H,13,14)
InChIKeyGYFQGCUAYVTIDP-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.03
Rot. Bonds

About 10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one

10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 134943569) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one
PubChem CID134943569
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one
SMILESC#CC1(C)C2CCC1C1C(=O)NCC12
InChIInChI=1S/C12H15NO/c1-3-12(2)8-4-5-9(12)10-7(8)6-13-11(10)14/h1,7-10H,4-6H2,2H3,(H,13,14)
InChIKeyGYFQGCUAYVTIDP-UHFFFAOYSA-N
XLogP1.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of 10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one (CID 134943569) is 10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for 10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for 10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one is C#CC1(C)C2CCC1C1C(=O)NCC12.
What is the InChIKey of 10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is GYFQGCUAYVTIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-12(2)8-4-5-9(12)10-7(8)6-13-11(10)14/h1,7-10H,4-6H2,2H3,(H,13,14).
What are the key properties of 10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one?
10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 189.26 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 134943569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).