ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate

C13H14N2O4 — CID 63118906

IUPACethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NCC#N)cc1
InChIInChI=1S/C13H14N2O4/c1-2-18-13(17)10-3-5-11(6-4-10)19-9-12(16)15-8-7-14/h3-6H,2,8-9H2,1H3,(H,15,16)
InChIKeyFZBSHEYUERLVKT-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.88
Rot. Bonds6

About ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate

ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate (PubChem CID 63118906) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate
PubChem CID63118906
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Nameethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NCC#N)cc1
InChIInChI=1S/C13H14N2O4/c1-2-18-13(17)10-3-5-11(6-4-10)19-9-12(16)15-8-7-14/h3-6H,2,8-9H2,1H3,(H,15,16)
InChIKeyFZBSHEYUERLVKT-UHFFFAOYSA-N
XLogP0.88
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[2-[2-(4-methylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932618
ethyl 4-[2-(4-cyanoanilino)-2-oxoethoxy]benzoate
CID 34569577
N-(cyanomethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide
CID 78934153
diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate
CID 8886180
methyl 4-[2-(ethoxycarbonylamino)-2-oxoethoxy]benzoate
CID 7965360
4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]benzoic acid
CID 99989606
ethyl 4-[2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932671
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
ethyl 4-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 54790917
N-(cyanomethyl)-2-[4-[1-(methylamino)propyl]phenoxy]acetamide
CID 60887226
ethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate
CID 106436664
ethyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3274519

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate (CID 63118906) is ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)NCC#N)cc1.
What is the InChIKey of ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate?
The InChIKey is FZBSHEYUERLVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-18-13(17)10-3-5-11(6-4-10)19-9-12(16)15-8-7-14/h3-6H,2,8-9H2,1H3,(H,15,16).
What are the key properties of ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate?
ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate has a molecular weight of 262.26 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 63118906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).