(2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one

C14H19NO2 — CID 58776149

IUPAC(2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)[C@@H](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/t13-/m0/s1
InChIKeyWKKAAHXQYBOJKV-ZDUSSCGKSA-N
MW233.31 g/mol
LogP3.18
Rot. Bonds3

About (2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one

(2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one (PubChem CID 58776149) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one
PubChem CID58776149
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)[C@@H](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/t13-/m0/s1
InChIKeyWKKAAHXQYBOJKV-ZDUSSCGKSA-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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Related Compounds

CID 11310253
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CID 11608142
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CID 23124521
CID 23124521
CID 58776143
CID 58776143
CID 11310287
CID 11310287
CID 85840009
CID 85840009
CID 101343579
CID 101343579
CID 102508106
CID 102508106
CID 134860391
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CID 11149667
CID 11149667

Frequently Asked Questions

What is the IUPAC name of (2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one?
The IUPAC name of (2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one (CID 58776149) is (2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for (2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for (2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one is CC1(C)CCC(=O)[C@@H](ONc2ccccc2)C1.
What is the InChIKey of (2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one?
The InChIKey is WKKAAHXQYBOJKV-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of (2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one?
(2S)-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 (2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 58776149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).