methyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate

C12H13NO4 — CID 102201539

IUPACmethyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate
SMILESCOC(=O)C/N=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H13NO4/c1-16-11(14)8-13-7-9-3-5-10(6-4-9)12(15)17-2/h3-7H,8H2,1-2H3/b13-7+
InChIKeyFFQVWKMQMVZIQK-NTUHNPAUSA-N
MW235.24 g/mol
LogP1.07
Rot. Bonds4

About methyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate

methyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate (PubChem CID 102201539) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate
PubChem CID102201539
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate
SMILESCOC(=O)C/N=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H13NO4/c1-16-11(14)8-13-7-9-3-5-10(6-4-9)12(15)17-2/h3-7H,8H2,1-2H3/b13-7+
InChIKeyFFQVWKMQMVZIQK-NTUHNPAUSA-N
XLogP1.07
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-[(hydroxyimino)methyl]benzoate
CID 6906289
N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-ethoxycarbonylphenyl)methanimine oxide
CID 127048814
methyl 4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 740239
4-((Methoxyimino)methyl)benzoic acid
CID 6892928
Methyl 4-(isocyanatomethyl)benzoate
CID 19066037
1-[4-(4,5-Dihydro-1,3-oxazol-2-yl)phenyl]-2,2-dimethylpropan-1-one
CID 10799530
methyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride
CID 71719560
Methyl 4-(hydroxyiminomethyl)benzoate
CID 6804457
methyl 4-[(Z)-(2-methyl-5-oxo-oxazol-4-ylidene)methyl]benzoate
CID 5466798
methyl 4-[(E)-(hydroxyimino)methyl]benzoate
CID 5688623
Methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate
CID 134960292
4-[5-(Fluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzaldehyde
CID 154715179

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate?
The IUPAC name of methyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate (CID 102201539) is methyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate is COC(=O)C/N=C/c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate?
The InChIKey is FFQVWKMQMVZIQK-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-11(14)8-13-7-9-3-5-10(6-4-9)12(15)17-2/h3-7H,8H2,1-2H3/b13-7+.
What are the key properties of methyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate?
methyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate has a molecular weight of 235.24 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methoxy-2-oxoethyl)iminomethyl]benzoate is sourced from PubChem (CID 102201539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).