tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate

C13H15Cl2NO3 — CID 23519151

IUPACtert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate
SMILESCC(C)(C)OC(=O)CO/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO3/c1-13(2,3)19-12(17)8-18-16-7-9-4-5-10(14)11(15)6-9/h4-7H,8H2,1-3H3/b16-7+
InChIKeyOIUTXXWRKMIGMF-FRKPEAEDSA-N
MW304.17 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate

tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate (PubChem CID 23519151) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate
PubChem CID23519151
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Nametert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate
SMILESCC(C)(C)OC(=O)CO/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO3/c1-13(2,3)19-12(17)8-18-16-7-9-4-5-10(14)11(15)6-9/h4-7H,8H2,1-3H3/b16-7+
InChIKeyOIUTXXWRKMIGMF-FRKPEAEDSA-N
XLogP3.69
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate
CID 19968133
2-[(3,4-dichlorophenyl)methylideneamino]oxy-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 129431700
N-(5-chloro-2-methoxyphenyl)-2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetamide
CID 42967676
2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid
CID 81159898
(E)-1-(3,4-dichlorophenyl)-N-methoxymethanimine
CID 53468142
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
ethyl 2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxyacetate
CID 173365405
tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate
CID 5044067
tert-butyl 2-[[2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 3680887
(R)-N-[(3,4-dichlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 67122775
tert-butyl 2-(4-chloro-3-formylphenoxy)acetate
CID 155234455
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate?
The IUPAC name of tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate (CID 23519151) is tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate.
What is the SMILES notation for tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate?
The canonical SMILES for tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate is CC(C)(C)OC(=O)CO/N=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate?
The InChIKey is OIUTXXWRKMIGMF-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-13(2,3)19-12(17)8-18-16-7-9-4-5-10(14)11(15)6-9/h4-7H,8H2,1-3H3/b16-7+.
What are the key properties of tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate?
tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate has a molecular weight of 304.17 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate is sourced from PubChem (CID 23519151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).