[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate

C12H11N3O4 — CID 2635537

IUPAC[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
SMILESCNC(=O)NC(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H11N3O4/c1-14-12(18)15-10(16)7-19-11(17)9-4-2-3-8(5-9)6-13/h2-5H,7H2,1H3,(H2,14,15,16,18)
InChIKeySAMKNCYWFUYIJR-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.17
Rot. Bonds3

About [2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate

[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate (PubChem CID 2635537) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
PubChem CID2635537
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
SMILESCNC(=O)NC(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H11N3O4/c1-14-12(18)15-10(16)7-19-11(17)9-4-2-3-8(5-9)6-13/h2-5H,7H2,1H3,(H2,14,15,16,18)
InChIKeySAMKNCYWFUYIJR-UHFFFAOYSA-N
XLogP0.17
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626294
[2-oxo-2-(1-phenylethylamino)ethyl] 3-cyanobenzoate
CID 18075660
[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 7454911
propyl 3-cyanobenzoate
CID 43389575
[2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626277
[2-(methylcarbamoylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507436
[2-(cycloheptylamino)-2-oxoethyl] 3-cyanobenzoate
CID 2626300
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate
CID 18193603
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626180
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18127908
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626302

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate (CID 2635537) is [2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate is CNC(=O)NC(=O)COC(=O)c1cccc(C#N)c1.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is SAMKNCYWFUYIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-14-12(18)15-10(16)7-19-11(17)9-4-2-3-8(5-9)6-13/h2-5H,7H2,1H3,(H2,14,15,16,18).
What are the key properties of [2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate?
[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 261.24 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 2635537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).