methyl 4-[(E)-hydroxyiminomethyl]benzoate

C9H9NO3 — CID 6906289

IUPACmethyl 4-[(E)-hydroxyiminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/O)cc1
InChIInChI=1S/C9H9NO3/c1-13-9(11)8-4-2-7(3-5-8)6-10-12/h2-6,12H,1H3/b10-6+
InChIKeyVVHXCSFDEMZQFY-UXBLZVDNSA-N
MW179.17 g/mol
LogP1.28
Rot. Bonds2

About methyl 4-[(E)-hydroxyiminomethyl]benzoate

methyl 4-[(E)-hydroxyiminomethyl]benzoate (PubChem CID 6906289) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is methyl 4-[(E)-hydroxyiminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-hydroxyiminomethyl]benzoate
PubChem CID6906289
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namemethyl 4-[(E)-hydroxyiminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/O)cc1
InChIInChI=1S/C9H9NO3/c1-13-9(11)8-4-2-7(3-5-8)6-10-12/h2-6,12H,1H3/b10-6+
InChIKeyVVHXCSFDEMZQFY-UXBLZVDNSA-N
XLogP1.28
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.28
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 methyl 4-[(E)-hydroxyiminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-hydroxyiminomethyl]benzoate (CID 6906289) is methyl 4-[(E)-hydroxyiminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-hydroxyiminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-hydroxyiminomethyl]benzoate is COC(=O)c1ccc(/C=N/O)cc1.
What is the InChIKey of methyl 4-[(E)-hydroxyiminomethyl]benzoate?
The InChIKey is VVHXCSFDEMZQFY-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H9NO3/c1-13-9(11)8-4-2-7(3-5-8)6-10-12/h2-6,12H,1H3/b10-6+.
What are the key properties of methyl 4-[(E)-hydroxyiminomethyl]benzoate?
methyl 4-[(E)-hydroxyiminomethyl]benzoate has a molecular weight of 179.17 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-hydroxyiminomethyl]benzoate is sourced from PubChem (CID 6906289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).