cis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one

C13H17NO2 — CID 11321951

IUPACcis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one
SMILESC[C@H]1CC[C@@H](ONc2ccccc2)C(=O)C1
InChIInChI=1S/C13H17NO2/c1-10-7-8-13(12(15)9-10)16-14-11-5-3-2-4-6-11/h2-6,10,13-14H,7-9H2,1H3/t10-,13+/m0/s1
InChIKeyJDZNDELYWQHERE-GXFFZTMASA-N
MW219.28 g/mol
LogP2.79
Rot. Bonds3

About cis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one

cis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one (PubChem CID 11321951) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is cis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one
PubChem CID11321951
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namecis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one
SMILESC[C@H]1CC[C@@H](ONc2ccccc2)C(=O)C1
InChIInChI=1S/C13H17NO2/c1-10-7-8-13(12(15)9-10)16-14-11-5-3-2-4-6-11/h2-6,10,13-14H,7-9H2,1H3/t10-,13+/m0/s1
InChIKeyJDZNDELYWQHERE-GXFFZTMASA-N
XLogP2.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.79
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

(2R)-2-anilinooxypentan-3-one
CID 11183153
cis-(2R,3R)-2-anilinooxy-3-phenylcyclohexan-1-one
CID 11196774
2-Anilinooxy-1-phenylpropan-1-one
CID 11218700
(2R)-2-anilinooxycyclohexan-1-one
CID 11310253
2-(N-phenylaminooxy)-1-cyclohexanone
CID 11608142
(2R)-2-anilinooxy-4,4-dimethylcyclohexan-1-one
CID 12119867
(2S)-2-(Anilinooxy)cyclohexan-1-one
CID 16115842
2-Anilinooxy-4,4-dimethylcyclohexan-1-one
CID 23124521
(2R)-2-anilinooxycycloheptan-1-one
CID 58776143
(2S)-2-anilinooxy-4,4-dimethylcyclohexan-1-one
CID 58776149
(3R)-3-anilinooxy-4-methylpentan-2-one
CID 11310287
(2R)-2-anilinooxy-3-methylbutanal
CID 12079577

Frequently Asked Questions

What is the IUPAC name of cis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one?
The IUPAC name of cis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one (CID 11321951) is cis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one.
What is the SMILES notation for cis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one?
The canonical SMILES for cis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one is C[C@H]1CC[C@@H](ONc2ccccc2)C(=O)C1.
What is the InChIKey of cis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one?
The InChIKey is JDZNDELYWQHERE-GXFFZTMASA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-7-8-13(12(15)9-10)16-14-11-5-3-2-4-6-11/h2-6,10,13-14H,7-9H2,1H3/t10-,13+/m0/s1.
What are the key properties of cis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one?
cis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5S)-2-anilinooxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 11321951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).