methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate

C12H12ClNO4 — CID 22446694

IUPACmethyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate
SMILESCCOC(=O)/C=N/c1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C12H12ClNO4/c1-3-18-11(15)7-14-10-6-8(13)4-5-9(10)12(16)17-2/h4-7H,3H2,1-2H3/b14-7+
InChIKeyMCGSWLYAMNZPFS-VGOFMYFVSA-N
MW269.68 g/mol
LogP2.39
Rot. Bonds4

About methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate

methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate (PubChem CID 22446694) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate
PubChem CID22446694
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Namemethyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate
SMILESCCOC(=O)/C=N/c1cc(Cl)ccc1C(=O)OC
InChIInChI=1S/C12H12ClNO4/c1-3-18-11(15)7-14-10-6-8(13)4-5-9(10)12(16)17-2/h4-7H,3H2,1-2H3/b14-7+
InChIKeyMCGSWLYAMNZPFS-VGOFMYFVSA-N
XLogP2.39
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.39
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 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate
CID 91733961
methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
CID 43701983
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 2-(2-aminoethoxy)-4-chlorobenzoate
CID 139394772
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 4-chloro-2-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 51107275
4-chloro-2-(propoxymethylideneamino)benzoic acid
CID 142633892
methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate
CID 79809249
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465
methyl 2-(2-acetyloxyacetyl)-5-chlorobenzoate
CID 146010462

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate?
The IUPAC name of methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate (CID 22446694) is methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate is CCOC(=O)/C=N/c1cc(Cl)ccc1C(=O)OC.
What is the InChIKey of methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate?
The InChIKey is MCGSWLYAMNZPFS-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-3-18-11(15)7-14-10-6-8(13)4-5-9(10)12(16)17-2/h4-7H,3H2,1-2H3/b14-7+.
What are the key properties of methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate?
methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate has a molecular weight of 269.68 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate is sourced from PubChem (CID 22446694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).