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

C13H13NO2 — CID 135417122

IUPAC3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one
SMILES[H]/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C13H13NO2/c14-8-11-12(15)6-10(7-13(11)16)9-4-2-1-3-5-9/h1-5,8,10,14-15H,6-7H2/b14-8+
InChIKeyQFZNIBIYNCHFOB-RIYZIHGNSA-N
MW215.25 g/mol
LogP2.59
Rot. Bonds2

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

3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one (PubChem CID 135417122) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one
PubChem CID135417122
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one
SMILES[H]/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C13H13NO2/c14-8-11-12(15)6-10(7-13(11)16)9-4-2-1-3-5-9/h1-5,8,10,14-15H,6-7H2/b14-8+
InChIKeyQFZNIBIYNCHFOB-RIYZIHGNSA-N
XLogP2.59
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.59
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 3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one (CID 135417122) is 3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one is [H]/N=C/C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one?
The InChIKey is QFZNIBIYNCHFOB-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H13NO2/c14-8-11-12(15)6-10(7-13(11)16)9-4-2-1-3-5-9/h1-5,8,10,14-15H,6-7H2/b14-8+.
What are the key properties of 3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one has a molecular weight of 215.25 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methanimidoyl-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135417122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).