(2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one

C12H13ClINO2 — CID 170290015

IUPAC(2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one
SMILESN[C@]1(c2ccccc2Cl)C(=O)[C@@H](O)CC[C@H]1I
InChIInChI=1S/C12H13ClINO2/c13-8-4-2-1-3-7(8)12(15)10(14)6-5-9(16)11(12)17/h1-4,9-10,16H,5-6,15H2/t9-,10+,12-/m0/s1
InChIKeyLYVJPIMYWXLYDJ-UMNHJUIQSA-N
MW365.60 g/mol
LogP2.02
Rot. Bonds1

About (2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one

(2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one (PubChem CID 170290015) has the molecular formula C12H13ClINO2 and a molecular weight of 365.60 g/mol. Its IUPAC name is (2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one
PubChem CID170290015
Molecular FormulaC12H13ClINO2
Molecular Weight365.60 g/mol
Exact Mass364.97
IUPAC Name(2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one
SMILESN[C@]1(c2ccccc2Cl)C(=O)[C@@H](O)CC[C@H]1I
InChIInChI=1S/C12H13ClINO2/c13-8-4-2-1-3-7(8)12(15)10(14)6-5-9(16)11(12)17/h1-4,9-10,16H,5-6,15H2/t9-,10+,12-/m0/s1
InChIKeyLYVJPIMYWXLYDJ-UMNHJUIQSA-N
XLogP2.02
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.60
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-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

Related Compounds

trans-(2R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;hydrochloride
CID 169441930
2-amino-2-(2-chlorophenyl)-3,3,4,4-tetradeuterio-6-hydroxycyclohexan-1-one
CID 140823420
cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one
CID 157474660
(2R,4S,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-methylcyclohexan-1-one
CID 137472228
(2S,4S,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-4-propan-2-ylcyclohexan-1-one
CID 137472240
2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one
CID 145314644
3-amino-3-(2-chlorophenyl)cyclobutan-1-one
CID 115020473
[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid
CID 138596675
trans-(2R,6S)-2-amino-4-[3-[(1S,3R)-1-amino-3-hydroxy-2-oxocyclohexyl]-4-chlorophenyl]-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one
CID 126620286
trans-(2S,4S)-2-(2-chlorophenyl)-4-hydroxy-2-methylcyclohexan-1-one
CID 145410670
1-(2-chlorophenyl)-2-methylcyclobutan-1-amine
CID 66431566
1-(2-chlorophenyl)-3-fluorocyclobutan-1-amine
CID 105452538

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one?
The IUPAC name of (2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one (CID 170290015) is (2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one.
What is the SMILES notation for (2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one?
The canonical SMILES for (2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one is N[C@]1(c2ccccc2Cl)C(=O)[C@@H](O)CC[C@H]1I.
What is the InChIKey of (2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one?
The InChIKey is LYVJPIMYWXLYDJ-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H13ClINO2/c13-8-4-2-1-3-7(8)12(15)10(14)6-5-9(16)11(12)17/h1-4,9-10,16H,5-6,15H2/t9-,10+,12-/m0/s1.
What are the key properties of (2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one?
(2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one has a molecular weight of 365.60 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxy-3-iodocyclohexan-1-one is sourced from PubChem (CID 170290015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).