3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one

C11H19NO — CID 123695050

IUPAC3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)CC(C)(N2CC2)C1
InChIInChI=1S/C11H19NO/c1-10(2)6-9(13)7-11(3,8-10)12-4-5-12/h4-8H2,1-3H3
InChIKeyVDEVBMZSOTVQGG-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.84
Rot. Bonds1

About 3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one

3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one (PubChem CID 123695050) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one
PubChem CID123695050
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)CC(C)(N2CC2)C1
InChIInChI=1S/C11H19NO/c1-10(2)6-9(13)7-11(3,8-10)12-4-5-12/h4-8H2,1-3H3
InChIKeyVDEVBMZSOTVQGG-UHFFFAOYSA-N
XLogP1.84
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one?
The IUPAC name of 3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one (CID 123695050) is 3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one.
What is the SMILES notation for 3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one?
The canonical SMILES for 3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one is CC1(C)CC(=O)CC(C)(N2CC2)C1.
What is the InChIKey of 3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one?
The InChIKey is VDEVBMZSOTVQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-10(2)6-9(13)7-11(3,8-10)12-4-5-12/h4-8H2,1-3H3.
What are the key properties of 3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one?
3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one has a molecular weight of 181.28 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aziridin-1-yl)-3,5,5-trimethylcyclohexan-1-one is sourced from PubChem (CID 123695050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).