methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate

C12H13NO4 — CID 10868261

IUPACmethyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate
SMILESCOC(=O)/C(=N\OCc1ccccc1)C(C)=O
InChIInChI=1S/C12H13NO4/c1-9(14)11(12(15)16-2)13-17-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/b13-11-
InChIKeyIJKAGEQKDSAVNC-QBFSEMIESA-N
MW235.24 g/mol
LogP1.32
Rot. Bonds5

About methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate

methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate (PubChem CID 10868261) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate.

Molecular Properties

Compound Namemethyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate
PubChem CID10868261
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate
SMILESCOC(=O)/C(=N\OCc1ccccc1)C(C)=O
InChIInChI=1S/C12H13NO4/c1-9(14)11(12(15)16-2)13-17-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/b13-11-
InChIKeyIJKAGEQKDSAVNC-QBFSEMIESA-N
XLogP1.32
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 23315729
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CID 163358834

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate?
The IUPAC name of methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate (CID 10868261) is methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate.
What is the SMILES notation for methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate?
The canonical SMILES for methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate is COC(=O)/C(=N\OCc1ccccc1)C(C)=O.
What is the InChIKey of methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate?
The InChIKey is IJKAGEQKDSAVNC-QBFSEMIESA-N. The full InChI is InChI=1S/C12H13NO4/c1-9(14)11(12(15)16-2)13-17-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/b13-11-.
What are the key properties of methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate?
methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate has a molecular weight of 235.24 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate is sourced from PubChem (CID 10868261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).