5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one

C15H16ClNO3 — CID 135489773

IUPAC5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccc(Cl)cc2)CC(O)=C1/C=N/CCO
InChIInChI=1S/C15H16ClNO3/c16-12-3-1-10(2-4-12)11-7-14(19)13(15(20)8-11)9-17-5-6-18/h1-4,9,11,18-19H,5-8H2/b17-9+
InChIKeyPPEDFHBBNTTZFU-RQZCQDPDSA-N
MW293.75 g/mol
LogP2.66
Rot. Bonds4

About 5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one

5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135489773) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one
PubChem CID135489773
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2ccc(Cl)cc2)CC(O)=C1/C=N/CCO
InChIInChI=1S/C15H16ClNO3/c16-12-3-1-10(2-4-12)11-7-14(19)13(15(20)8-11)9-17-5-6-18/h1-4,9,11,18-19H,5-8H2/b17-9+
InChIKeyPPEDFHBBNTTZFU-RQZCQDPDSA-N
XLogP2.66
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one (CID 135489773) is 5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one is O=C1CC(c2ccc(Cl)cc2)CC(O)=C1/C=N/CCO.
What is the InChIKey of 5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is PPEDFHBBNTTZFU-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H16ClNO3/c16-12-3-1-10(2-4-12)11-7-14(19)13(15(20)8-11)9-17-5-6-18/h1-4,9,11,18-19H,5-8H2/b17-9+.
What are the key properties of 5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one?
5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 293.75 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135489773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).