2-anilinooxy-4,4-dimethylcyclohexan-1-one

C14H19NO2 — CID 23124521

IUPAC2-anilinooxy-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)C(ONc2ccccc2)C1
InChIInChI=1S/C14H19NO2/c1-14(2)9-8-12(16)13(10-14)17-15-11-6-4-3-5-7-11/h3-7,13,15H,8-10H2,1-2H3
InChIKeyWKKAAHXQYBOJKV-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.18
Rot. Bonds3

About 2-anilinooxy-4,4-dimethylcyclohexan-1-one

2-anilinooxy-4,4-dimethylcyclohexan-1-one (PubChem CID 23124521) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-anilinooxy-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-anilinooxy-4,4-dimethylcyclohexan-1-one
PubChem CID23124521
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-anilinooxy-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)C(ONc2ccccc2)C1
InChIInChI=1S/C14H19NO2/c1-14(2)9-8-12(16)13(10-14)17-15-11-6-4-3-5-7-11/h3-7,13,15H,8-10H2,1-2H3
InChIKeyWKKAAHXQYBOJKV-UHFFFAOYSA-N
XLogP3.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anilinooxy-4,4-dimethylcyclohexan-1-one?
The IUPAC name of 2-anilinooxy-4,4-dimethylcyclohexan-1-one (CID 23124521) is 2-anilinooxy-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-anilinooxy-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for 2-anilinooxy-4,4-dimethylcyclohexan-1-one is CC1(C)CCC(=O)C(ONc2ccccc2)C1.
What is the InChIKey of 2-anilinooxy-4,4-dimethylcyclohexan-1-one?
The InChIKey is WKKAAHXQYBOJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2)9-8-12(16)13(10-14)17-15-11-6-4-3-5-7-11/h3-7,13,15H,8-10H2,1-2H3.
What are the key properties of 2-anilinooxy-4,4-dimethylcyclohexan-1-one?
2-anilinooxy-4,4-dimethylcyclohexan-1-one has a molecular weight of 233.31 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilinooxy-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 23124521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).