9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one

C16H27NO — CID 64743890

IUPAC9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC1CCC(N2C3CCCC2CC(=O)C3)CC1C
InChIInChI=1S/C16H27NO/c1-11-6-7-15(8-12(11)2)17-13-4-3-5-14(17)10-16(18)9-13/h11-15H,3-10H2,1-2H3
InChIKeyLMWKJXHEYDAFEW-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.40
Rot. Bonds1

About 9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one

9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 64743890) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID64743890
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC1CCC(N2C3CCCC2CC(=O)C3)CC1C
InChIInChI=1S/C16H27NO/c1-11-6-7-15(8-12(11)2)17-13-4-3-5-14(17)10-16(18)9-13/h11-15H,3-10H2,1-2H3
InChIKeyLMWKJXHEYDAFEW-UHFFFAOYSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one (CID 64743890) is 9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one is CC1CCC(N2C3CCCC2CC(=O)C3)CC1C.
What is the InChIKey of 9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is LMWKJXHEYDAFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-11-6-7-15(8-12(11)2)17-13-4-3-5-14(17)10-16(18)9-13/h11-15H,3-10H2,1-2H3.
What are the key properties of 9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one?
9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 249.40 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 64743890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).