cis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one

C12H14ClNO2 — CID 102053358

IUPACcis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one
SMILESN[C@]1(c2ccccc2Cl)CC[C@@H](O)CC1=O
InChIInChI=1S/C12H14ClNO2/c13-10-4-2-1-3-9(10)12(14)6-5-8(15)7-11(12)16/h1-4,8,15H,5-7,14H2/t8-,12+/m1/s1
InChIKeyJNIMTHZVAYLUSL-PELKAZGASA-N
MW239.70 g/mol
LogP1.61
Rot. Bonds1

About cis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one

cis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one (PubChem CID 102053358) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is cis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one
PubChem CID102053358
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Namecis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one
SMILESN[C@]1(c2ccccc2Cl)CC[C@@H](O)CC1=O
InChIInChI=1S/C12H14ClNO2/c13-10-4-2-1-3-9(10)12(14)6-5-8(15)7-11(12)16/h1-4,8,15H,5-7,14H2/t8-,12+/m1/s1
InChIKeyJNIMTHZVAYLUSL-PELKAZGASA-N
XLogP1.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Hydroxynorketamine, (2R,6R)-
CID 89504167
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
5-Hydroxyketamine
CID 118753542
trans-(2S,5S)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one
CID 102053357
(2S,6S)-2-Amino-2-(2-chlorophenyl)-6-hydroxycyclohexanone
CID 71519584
cis-(2R,5S)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one
CID 132208900
trans-(2R,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one
CID 132208902

Frequently Asked Questions

What is the IUPAC name of cis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one?
The IUPAC name of cis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one (CID 102053358) is cis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one.
What is the SMILES notation for cis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one?
The canonical SMILES for cis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one is N[C@]1(c2ccccc2Cl)CC[C@@H](O)CC1=O.
What is the InChIKey of cis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one?
The InChIKey is JNIMTHZVAYLUSL-PELKAZGASA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-10-4-2-1-3-9(10)12(14)6-5-8(15)7-11(12)16/h1-4,8,15H,5-7,14H2/t8-,12+/m1/s1.
What are the key properties of cis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one?
cis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one has a molecular weight of 239.70 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,5R)-2-amino-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one is sourced from PubChem (CID 102053358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).