2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

C14H15NO2 — CID 135402371

IUPAC2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILES[H]/N=C(\C)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C14H15NO2/c1-9(15)14-12(16)7-11(8-13(14)17)10-5-3-2-4-6-10/h2-6,11,15-16H,7-8H2,1H3/b15-9+
InChIKeyMYHVRESOWUTJHQ-OQLLNIDSSA-N
MW229.28 g/mol
LogP2.98
Rot. Bonds2

About 2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135402371) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135402371
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILES[H]/N=C(\C)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C14H15NO2/c1-9(15)14-12(16)7-11(8-13(14)17)10-5-3-2-4-6-10/h2-6,11,15-16H,7-8H2,1H3/b15-9+
InChIKeyMYHVRESOWUTJHQ-OQLLNIDSSA-N
XLogP2.98
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135402371) is 2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is [H]/N=C(\C)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is MYHVRESOWUTJHQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H15NO2/c1-9(15)14-12(16)7-11(8-13(14)17)10-5-3-2-4-6-10/h2-6,11,15-16H,7-8H2,1H3/b15-9+.
What are the key properties of 2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 229.28 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135402371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).