2-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one

C16H19NO2 — CID 135481529

IUPAC2-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCC/C(=N\C)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C16H19NO2/c1-3-13(17-2)16-14(18)9-12(10-15(16)19)11-7-5-4-6-8-11/h4-8,12,18H,3,9-10H2,1-2H3/b17-13+
InChIKeyOMUGXUSQVQVDRI-GHRIWEEISA-N
MW257.33 g/mol
LogP3.43
Rot. Bonds3

About 2-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135481529) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135481529
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCC/C(=N\C)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C16H19NO2/c1-3-13(17-2)16-14(18)9-12(10-15(16)19)11-7-5-4-6-8-11/h4-8,12,18H,3,9-10H2,1-2H3/b17-13+
InChIKeyOMUGXUSQVQVDRI-GHRIWEEISA-N
XLogP3.43
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
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-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135481529) is 2-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is CC/C(=N\C)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is OMUGXUSQVQVDRI-GHRIWEEISA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-13(17-2)16-14(18)9-12(10-15(16)19)11-7-5-4-6-8-11/h4-8,12,18H,3,9-10H2,1-2H3/b17-13+.
What are the key properties of 2-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 257.33 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-ethyl-N-methylcarbonimidoyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135481529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).