trans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one

C13H17NO2 — CID 101343579

IUPACtrans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one
SMILESC[C@@H]1CCC[C@@H](ONc2ccccc2)C1=O
InChIInChI=1S/C13H17NO2/c1-10-6-5-9-12(13(10)15)16-14-11-7-3-2-4-8-11/h2-4,7-8,10,12,14H,5-6,9H2,1H3/t10-,12-/m1/s1
InChIKeyCWPNLNMWDNASPK-ZYHUDNBSSA-N
MW219.28 g/mol
LogP2.79
Rot. Bonds3

About trans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one

trans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one (PubChem CID 101343579) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is trans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one
PubChem CID101343579
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nametrans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one
SMILESC[C@@H]1CCC[C@@H](ONc2ccccc2)C1=O
InChIInChI=1S/C13H17NO2/c1-10-6-5-9-12(13(10)15)16-14-11-7-3-2-4-8-11/h2-4,7-8,10,12,14H,5-6,9H2,1H3/t10-,12-/m1/s1
InChIKeyCWPNLNMWDNASPK-ZYHUDNBSSA-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'}

Analyze trans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one?
The IUPAC name of trans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one (CID 101343579) is trans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one?
The canonical SMILES for trans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one is C[C@@H]1CCC[C@@H](ONc2ccccc2)C1=O.
What is the InChIKey of trans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one?
The InChIKey is CWPNLNMWDNASPK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-6-5-9-12(13(10)15)16-14-11-7-3-2-4-8-11/h2-4,7-8,10,12,14H,5-6,9H2,1H3/t10-,12-/m1/s1.
What are the key properties of trans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one?
trans-(2R,6R)-2-anilinooxy-6-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 trans-(2R,6R)-2-anilinooxy-6-methylcyclohexan-1-one is sourced from PubChem (CID 101343579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).