5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one

C15H15ClINO2 — CID 163672909

IUPAC5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2cccc(Cl)c2)CC(O)=C1/C=N/CCI
InChIInChI=1S/C15H15ClINO2/c16-12-3-1-2-10(6-12)11-7-14(19)13(15(20)8-11)9-18-5-4-17/h1-3,6,9,11,19H,4-5,7-8H2/b18-9+
InChIKeyRSXKBLUGOMPYMH-GIJQJNRQSA-N
MW403.65 g/mol
LogP4.10
Rot. Bonds4

About 5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one

5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 163672909) has the molecular formula C15H15ClINO2 and a molecular weight of 403.65 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one
PubChem CID163672909
Molecular FormulaC15H15ClINO2
Molecular Weight403.65 g/mol
Exact Mass402.98
IUPAC Name5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2cccc(Cl)c2)CC(O)=C1/C=N/CCI
InChIInChI=1S/C15H15ClINO2/c16-12-3-1-2-10(6-12)11-7-14(19)13(15(20)8-11)9-18-5-4-17/h1-3,6,9,11,19H,4-5,7-8H2/b18-9+
InChIKeyRSXKBLUGOMPYMH-GIJQJNRQSA-N
XLogP4.10
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one
CID 135403551
2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135481286
3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264
2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 146459601
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786
3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459491
5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 146459550
2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135427879
3-hydroxy-2-[(6-methyl-2-pyridinyl)methyliminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146459318
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
CID 118708924
3-hydroxy-2-(1H-indol-2-ylmethyliminomethyl)-5-phenylcyclohex-2-en-1-one
CID 146459407

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one (CID 163672909) is 5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one is O=C1CC(c2cccc(Cl)c2)CC(O)=C1/C=N/CCI.
What is the InChIKey of 5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is RSXKBLUGOMPYMH-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H15ClINO2/c16-12-3-1-2-10(6-12)11-7-14(19)13(15(20)8-11)9-18-5-4-17/h1-3,6,9,11,19H,4-5,7-8H2/b18-9+.
What are the key properties of 5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one?
5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 403.65 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 163672909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).