[(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride

C12H15Cl2NO2 — CID 139050739

IUPAC[(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride
SMILES[Cl-].[NH3+][C@]1(c2ccccc2Cl)CCC[C@H](O)C1=O
InChIInChI=1S/C12H14ClNO2.ClH/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16;/h1-2,4-5,10,15H,3,6-7,14H2;1H/t10-,12-;/m0./s1
InChIKeyZQJVHBJDLMIKJK-JGAZGGJJSA-N
MW276.16 g/mol
LogP-2.10
Rot. Bonds1

About [(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride

[(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride (PubChem CID 139050739) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is [(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride.

Molecular Properties

Compound Name[(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride
PubChem CID139050739
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name[(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride
SMILES[Cl-].[NH3+][C@]1(c2ccccc2Cl)CCC[C@H](O)C1=O
InChIInChI=1S/C12H14ClNO2.ClH/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16;/h1-2,4-5,10,15H,3,6-7,14H2;1H/t10-,12-;/m0./s1
InChIKeyZQJVHBJDLMIKJK-JGAZGGJJSA-N
XLogP-2.10
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 5-2.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Hydroxynorketamine, (2R,6R)-
CID 89504167
6-Hydroxyketamine
CID 133670
Hydroxynorketamine
CID 133669
Hydroxynorketamine, (2R,6R)-, hydrochloride
CID 121513910
2-Amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one
CID 86115991
(6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one
CID 44316523
(2R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one
CID 89504077
(2S,6R)-2-Amino-2-(2-chlorophenyl)-6-hydroxycyclohexanone
CID 89504351
4-Hydroxyketamine
CID 86115985
trans-(2S,5S)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one
CID 102053357
cis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one
CID 102053358
tert-butyl ((1R,3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl)carbamate
CID 117624335

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride?
The IUPAC name of [(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride (CID 139050739) is [(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride.
What is the SMILES notation for [(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride?
The canonical SMILES for [(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride is [Cl-].[NH3+][C@]1(c2ccccc2Cl)CCC[C@H](O)C1=O.
What is the InChIKey of [(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride?
The InChIKey is ZQJVHBJDLMIKJK-JGAZGGJJSA-N. The full InChI is InChI=1S/C12H14ClNO2.ClH/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16;/h1-2,4-5,10,15H,3,6-7,14H2;1H/t10-,12-;/m0./s1.
What are the key properties of [(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride?
[(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride has a molecular weight of 276.16 g/mol, XLogP of -2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]azanium chloride is sourced from PubChem (CID 139050739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).