(2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one

C14H17ClN2O2 — CID 6401381

IUPAC(2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one
SMILESCN1C/C(=N\O)C(=O)C(C)(C)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O2/c1-14(2)12(9-4-6-10(15)7-5-9)17(3)8-11(16-19)13(14)18/h4-7,12,19H,8H2,1-3H3/b16-11+/t12-/m0/s1
InChIKeyCGCKJOWMULNGNN-JASJWYONSA-N
MW280.75 g/mol
LogP2.75
Rot. Bonds1

About (2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one

(2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one (PubChem CID 6401381) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is (2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one.

Molecular Properties

Compound Name(2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one
PubChem CID6401381
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name(2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one
SMILESCN1C/C(=N\O)C(=O)C(C)(C)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O2/c1-14(2)12(9-4-6-10(15)7-5-9)17(3)8-11(16-19)13(14)18/h4-7,12,19H,8H2,1-3H3/b16-11+/t12-/m0/s1
InChIKeyCGCKJOWMULNGNN-JASJWYONSA-N
XLogP2.75
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-5-hydroxy-1,5-dimethylpiperidin-4-one
CID 597249
3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one
CID 11789026
5-(4-chlorophenyl)-2-methylpyrazolidin-3-one
CID 59098195
dimethyl (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3,7-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 10436190
[(1R,2S)-2-(4-chlorophenyl)-1-methylcyclopropyl]methanol
CID 67865939
2-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-1,2-oxazolidin-3-one
CID 134094277
[(3R,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanol
CID 124675472
methyl (2S,3S)-2-(4-chlorophenyl)-3-methoxy-1-(2-methoxyethyl)-4-oxoazetidine-3-carboxylate
CID 155932241
(3S,5'S)-5'-(4-chlorophenyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3',3'-dicarbonitrile
CID 101474683
4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one
CID 171718989
(3R)-3-(4-chlorophenyl)-1-methylpyrrolidine-2,5-dione
CID 53466592
N-[1-[2-(4-chlorophenyl)cyclopropyl]ethylidene]hydroxylamine
CID 2765708

Frequently Asked Questions

What is the IUPAC name of (2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one?
The IUPAC name of (2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one (CID 6401381) is (2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one.
What is the SMILES notation for (2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one?
The canonical SMILES for (2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one is CN1C/C(=N\O)C(=O)C(C)(C)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one?
The InChIKey is CGCKJOWMULNGNN-JASJWYONSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-14(2)12(9-4-6-10(15)7-5-9)17(3)8-11(16-19)13(14)18/h4-7,12,19H,8H2,1-3H3/b16-11+/t12-/m0/s1.
What are the key properties of (2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one?
(2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one has a molecular weight of 280.75 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one is sourced from PubChem (CID 6401381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).