2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate

C15H17NO3 — CID 137291939

IUPAC2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate
SMILESO.O/N=C(\CCc1ccccc1)c1ccccc1O
InChIInChI=1S/C15H15NO2.H2O/c17-15-9-5-4-8-13(15)14(16-18)11-10-12-6-2-1-3-7-12;/h1-9,17-18H,10-11H2;1H2/b16-14+;
InChIKeyXAKIKTUYHPSPSZ-BACBYAOASA-N
MW259.31 g/mol
LogP2.38
Rot. Bonds4

About 2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate

2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate (PubChem CID 137291939) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate.

Molecular Properties

Compound Name2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate
PubChem CID137291939
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate
SMILESO.O/N=C(\CCc1ccccc1)c1ccccc1O
InChIInChI=1S/C15H15NO2.H2O/c17-15-9-5-4-8-13(15)14(16-18)11-10-12-6-2-1-3-7-12;/h1-9,17-18H,10-11H2;1H2/b16-14+;
InChIKeyXAKIKTUYHPSPSZ-BACBYAOASA-N
XLogP2.38
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate?
The IUPAC name of 2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate (CID 137291939) is 2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate.
What is the SMILES notation for 2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate?
The canonical SMILES for 2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate is O.O/N=C(\CCc1ccccc1)c1ccccc1O.
What is the InChIKey of 2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate?
The InChIKey is XAKIKTUYHPSPSZ-BACBYAOASA-N. The full InChI is InChI=1S/C15H15NO2.H2O/c17-15-9-5-4-8-13(15)14(16-18)11-10-12-6-2-1-3-7-12;/h1-9,17-18H,10-11H2;1H2/b16-14+;.
What are the key properties of 2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate?
2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate has a molecular weight of 259.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-hydroxy-C-(2-phenylethyl)carbonimidoyl]phenol;hydrate is sourced from PubChem (CID 137291939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).