[4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate

C₁₄H₁₀ClNO₃ — CID 6897896

About [4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate

[4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate (PubChem CID 6897896) has the molecular formula C₁₄H₁₀ClNO₃ and a molecular weight of 275.69 g/mol. Its IUPAC name is [4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate
• PubChem CID: 6897896
• Molecular Formula: C₁₄H₁₀ClNO₃
• Molecular Weight: 275.69 g/mol
• Exact Mass: 275.03
• IUPAC Name: [4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate
• SMILES: O=C(Oc1ccc(/C=N/O)cc1)c1ccccc1Cl
• InChI: InChI=1S/C14H10ClNO3/c15-13-4-2-1-3-12(13)14(17)19-11-7-5-10(6-8-11)9-16-18/h1-9,18H/b16-9+
• InChIKey: XSVAHGVGAOSTLN-CXUHLZMHSA-N
• XLogP: 3.37
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	275.69
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate?

The IUPAC name of [4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate (CID 6897896) is [4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate.

What is the SMILES notation for [4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate?

The canonical SMILES for [4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate is O=C(Oc1ccc(/C=N/O)cc1)c1ccccc1Cl.

What is the InChIKey of [4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate?

The InChIKey is XSVAHGVGAOSTLN-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H10ClNO3/c15-13-4-2-1-3-12(13)14(17)19-11-7-5-10(6-8-11)9-16-18/h1-9,18H/b16-9+.

What are the key properties of [4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate?

[4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate has a molecular weight of 275.69 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-hydroxyiminomethyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 6897896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6897896 — identifiers, structure, computed properties (public domain)

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