[2-(4-cyanoanilino)-2-oxoethyl] propanoate

C12H12N2O3 — CID 7851425

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O3/c1-2-12(16)17-8-11(15)14-10-5-3-9(7-13)4-6-10/h3-6H,2,8H2,1H3,(H,14,15)
InChIKeyHRMBAYANOJMJBM-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.45
Rot. Bonds4

About [2-(4-cyanoanilino)-2-oxoethyl] propanoate

[2-(4-cyanoanilino)-2-oxoethyl] propanoate (PubChem CID 7851425) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] propanoate
PubChem CID7851425
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O3/c1-2-12(16)17-8-11(15)14-10-5-3-9(7-13)4-6-10/h3-6H,2,8H2,1H3,(H,14,15)
InChIKeyHRMBAYANOJMJBM-UHFFFAOYSA-N
XLogP1.45
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592546
[2-(4-methoxyanilino)-2-oxoethyl] propanoate
CID 7851370
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140419
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 2399979
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923798
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8020721
[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate
CID 4649924
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 4803020
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982132

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] propanoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] propanoate (CID 7851425) is [2-(4-cyanoanilino)-2-oxoethyl] propanoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] propanoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] propanoate is CCC(=O)OCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] propanoate?
The InChIKey is HRMBAYANOJMJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-12(16)17-8-11(15)14-10-5-3-9(7-13)4-6-10/h3-6H,2,8H2,1H3,(H,14,15).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] propanoate?
[2-(4-cyanoanilino)-2-oxoethyl] propanoate has a molecular weight of 232.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] propanoate is sourced from PubChem (CID 7851425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).