phenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate

C11H11N3O3 — CID 10036950

IUPACphenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate
SMILESCC1=N/C(=N/O)CN1C(=O)Oc1ccccc1
InChIInChI=1S/C11H11N3O3/c1-8-12-10(13-16)7-14(8)11(15)17-9-5-3-2-4-6-9/h2-6,16H,7H2,1H3/b13-10+
InChIKeyUCDYQPWSZRIXNO-JLHYYAGUSA-N
MW233.23 g/mol
LogP1.71
Rot. Bonds1

About phenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate

phenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate (PubChem CID 10036950) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is phenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate.

Molecular Properties

Compound Namephenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate
PubChem CID10036950
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Namephenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate
SMILESCC1=N/C(=N/O)CN1C(=O)Oc1ccccc1
InChIInChI=1S/C11H11N3O3/c1-8-12-10(13-16)7-14(8)11(15)17-9-5-3-2-4-6-9/h2-6,16H,7H2,1H3/b13-10+
InChIKeyUCDYQPWSZRIXNO-JLHYYAGUSA-N
XLogP1.71
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 phenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate?
The IUPAC name of phenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate (CID 10036950) is phenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate.
What is the SMILES notation for phenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate?
The canonical SMILES for phenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate is CC1=N/C(=N/O)CN1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate?
The InChIKey is UCDYQPWSZRIXNO-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-8-12-10(13-16)7-14(8)11(15)17-9-5-3-2-4-6-9/h2-6,16H,7H2,1H3/b13-10+.
What are the key properties of phenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate?
phenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate has a molecular weight of 233.23 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (5E)-5-hydroxyimino-2-methyl-4H-imidazole-3-carboxylate is sourced from PubChem (CID 10036950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).