1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one

C13H21NO — CID 67023560

IUPAC1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one
SMILESCCC(=O)C1=CC(C)C2CCC1N(C)C2
InChIInChI=1S/C13H21NO/c1-4-13(15)11-7-9(2)10-5-6-12(11)14(3)8-10/h7,9-10,12H,4-6,8H2,1-3H3
InChIKeyYRNQROMQPVEFJX-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.25
Rot. Bonds2

About 1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one

1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one (PubChem CID 67023560) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one
PubChem CID67023560
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one
SMILESCCC(=O)C1=CC(C)C2CCC1N(C)C2
InChIInChI=1S/C13H21NO/c1-4-13(15)11-7-9(2)10-5-6-12(11)14(3)8-10/h7,9-10,12H,4-6,8H2,1-3H3
InChIKeyYRNQROMQPVEFJX-UHFFFAOYSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one?
The IUPAC name of 1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one (CID 67023560) is 1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one.
What is the SMILES notation for 1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one?
The canonical SMILES for 1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one is CCC(=O)C1=CC(C)C2CCC1N(C)C2.
What is the InChIKey of 1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one?
The InChIKey is YRNQROMQPVEFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-13(15)11-7-9(2)10-5-6-12(11)14(3)8-10/h7,9-10,12H,4-6,8H2,1-3H3.
What are the key properties of 1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one?
1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-6-azabicyclo[3.2.2]non-3-en-4-yl)propan-1-one is sourced from PubChem (CID 67023560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).