2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide

C9H8INO3 — CID 87931569

IUPAC2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide
SMILESO=C(O)/C=[N+](/[O-])Cc1cccc(I)c1
InChIInChI=1S/C9H8INO3/c10-8-3-1-2-7(4-8)5-11(14)6-9(12)13/h1-4,6H,5H2,(H,12,13)/b11-6+
InChIKeyWKPDKURYJWREIL-IZZDOVSWSA-N
MW305.07 g/mol
LogP1.46
Rot. Bonds3

About 2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide

2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide (PubChem CID 87931569) has the molecular formula C9H8INO3 and a molecular weight of 305.07 g/mol. Its IUPAC name is 2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide.

Molecular Properties

Compound Name2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide
PubChem CID87931569
Molecular FormulaC9H8INO3
Molecular Weight305.07 g/mol
Exact Mass304.95
IUPAC Name2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide
SMILESO=C(O)/C=[N+](/[O-])Cc1cccc(I)c1
InChIInChI=1S/C9H8INO3/c10-8-3-1-2-7(4-8)5-11(14)6-9(12)13/h1-4,6H,5H2,(H,12,13)/b11-6+
InChIKeyWKPDKURYJWREIL-IZZDOVSWSA-N
XLogP1.46
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.07
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide?
The IUPAC name of 2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide (CID 87931569) is 2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide.
What is the SMILES notation for 2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide?
The canonical SMILES for 2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide is O=C(O)/C=[N+](/[O-])Cc1cccc(I)c1.
What is the InChIKey of 2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide?
The InChIKey is WKPDKURYJWREIL-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H8INO3/c10-8-3-1-2-7(4-8)5-11(14)6-9(12)13/h1-4,6H,5H2,(H,12,13)/b11-6+.
What are the key properties of 2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide?
2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide has a molecular weight of 305.07 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide is sourced from PubChem (CID 87931569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).