methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate

C13H13NO4 — CID 54460534

IUPACmethyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate
SMILESCON=C(C(=O)OC)c1ccccc1C=CC=O
InChIInChI=1S/C13H13NO4/c1-17-13(16)12(14-18-2)11-8-4-3-6-10(11)7-5-9-15/h3-9H,1-2H3
InChIKeyXBHNQXWLCWUNAC-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.42
Rot. Bonds5

About methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate

methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate (PubChem CID 54460534) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate
PubChem CID54460534
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate
SMILESCON=C(C(=O)OC)c1ccccc1C=CC=O
InChIInChI=1S/C13H13NO4/c1-17-13(16)12(14-18-2)11-8-4-3-6-10(11)7-5-9-15/h3-9H,1-2H3
InChIKeyXBHNQXWLCWUNAC-UHFFFAOYSA-N
XLogP1.42
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(E)-3-oxoprop-1-enyl]benzoate
CID 12656130
methyl 2-methoxyimino-2-[2-[(2-prop-1-enylphenoxy)methyl]phenyl]acetate
CID 139669238
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
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methyl (2E)-2-methoxyimino-2-(2-phenoxyphenyl)acetate
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CID 72606228
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220
methyl (2E)-2-methoxyimino-2-[2-(piperidin-1-ylmethyl)phenyl]acetate
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methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate
CID 174340395
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-phenylethylideneamino]oxymethyl]-3-prop-1-en-2-ylphenyl]acetate
CID 157024430
methyl 2-[2-[(3-formylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 142667829
methyl (2E)-2-[2-(bromomethyl)-3-pyridinyl]-2-methoxyiminoacetate
CID 10979045

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate?
The IUPAC name of methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate (CID 54460534) is methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate.
What is the SMILES notation for methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate?
The canonical SMILES for methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate is CON=C(C(=O)OC)c1ccccc1C=CC=O.
What is the InChIKey of methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate?
The InChIKey is XBHNQXWLCWUNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-17-13(16)12(14-18-2)11-8-4-3-6-10(11)7-5-9-15/h3-9H,1-2H3.
What are the key properties of methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate?
methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate has a molecular weight of 247.25 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate is sourced from PubChem (CID 54460534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).