(2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone

C11H9N3O2 — CID 172643585

IUPAC(2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone
SMILESO=C(/C(=N/O)c1ccccc1)n1ccnc1
InChIInChI=1S/C11H9N3O2/c15-11(14-7-6-12-8-14)10(13-16)9-4-2-1-3-5-9/h1-8,16H/b13-10+
InChIKeySOOCZJZRXOEMRM-JLHYYAGUSA-N
MW215.21 g/mol
LogP1.40
Rot. Bonds2

About (2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone

(2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone (PubChem CID 172643585) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone
PubChem CID172643585
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name(2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone
SMILESO=C(/C(=N/O)c1ccccc1)n1ccnc1
InChIInChI=1S/C11H9N3O2/c15-11(14-7-6-12-8-14)10(13-16)9-4-2-1-3-5-9/h1-8,16H/b13-10+
InChIKeySOOCZJZRXOEMRM-JLHYYAGUSA-N
XLogP1.40
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone?
The IUPAC name of (2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone (CID 172643585) is (2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone.
What is the SMILES notation for (2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone?
The canonical SMILES for (2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone is O=C(/C(=N/O)c1ccccc1)n1ccnc1.
What is the InChIKey of (2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone?
The InChIKey is SOOCZJZRXOEMRM-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H9N3O2/c15-11(14-7-6-12-8-14)10(13-16)9-4-2-1-3-5-9/h1-8,16H/b13-10+.
What are the key properties of (2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone?
(2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone has a molecular weight of 215.21 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-1-imidazol-1-yl-2-phenylethanone is sourced from PubChem (CID 172643585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).