2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone

C12H9N3O2 — CID 137238629

IUPAC2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone
SMILESO=C(C(=NO)c1ccncn1)c1ccccc1
InChIInChI=1S/C12H9N3O2/c16-12(9-4-2-1-3-5-9)11(15-17)10-6-7-13-8-14-10/h1-8,17H
InChIKeyZQIFBDWPVQBUQE-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.54
Rot. Bonds3

About 2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone

2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone (PubChem CID 137238629) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone.

Molecular Properties

Compound Name2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone
PubChem CID137238629
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone
SMILESO=C(C(=NO)c1ccncn1)c1ccccc1
InChIInChI=1S/C12H9N3O2/c16-12(9-4-2-1-3-5-9)11(15-17)10-6-7-13-8-14-10/h1-8,17H
InChIKeyZQIFBDWPVQBUQE-UHFFFAOYSA-N
XLogP1.54
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone?
The IUPAC name of 2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone (CID 137238629) is 2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone.
What is the SMILES notation for 2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone?
The canonical SMILES for 2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone is O=C(C(=NO)c1ccncn1)c1ccccc1.
What is the InChIKey of 2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone?
The InChIKey is ZQIFBDWPVQBUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c16-12(9-4-2-1-3-5-9)11(15-17)10-6-7-13-8-14-10/h1-8,17H.
What are the key properties of 2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone?
2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone has a molecular weight of 227.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyimino-1-phenyl-2-pyrimidin-4-ylethanone is sourced from PubChem (CID 137238629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).