[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate

C13H14N2O3 — CID 7782584

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H14N2O3/c1-9(2)13(17)18-8-12(16)15-11-5-3-4-10(6-11)7-14/h3-6,9H,8H2,1-2H3,(H,15,16)
InChIKeyQJQYSRGGGZJQEY-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.70
Rot. Bonds4

About [2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate

[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate (PubChem CID 7782584) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
PubChem CID7782584
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H14N2O3/c1-9(2)13(17)18-8-12(16)15-11-5-3-4-10(6-11)7-14/h3-6,9H,8H2,1-2H3,(H,15,16)
InChIKeyQJQYSRGGGZJQEY-UHFFFAOYSA-N
XLogP1.70
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806663
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133370
[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772994
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597744
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606426
N-(3-cyanophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 798498
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 55927172
cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020628
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572548
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273984
[2-(3-cyanoanilino)-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
CID 55884950

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate (CID 7782584) is [2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate is CC(C)C(=O)OCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate?
The InChIKey is QJQYSRGGGZJQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(2)13(17)18-8-12(16)15-11-5-3-4-10(6-11)7-14/h3-6,9H,8H2,1-2H3,(H,15,16).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate has a molecular weight of 246.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 7782584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).