ethyl 3-(2-cyanoanilino)-3-oxopropanoate

C12H12N2O3 — CID 14663489

IUPACethyl 3-(2-cyanoanilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccccc1C#N
InChIInChI=1S/C12H12N2O3/c1-2-17-12(16)7-11(15)14-10-6-4-3-5-9(10)8-13/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeyQOCKFRKJZODECM-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.45
Rot. Bonds4

About ethyl 3-(2-cyanoanilino)-3-oxopropanoate

ethyl 3-(2-cyanoanilino)-3-oxopropanoate (PubChem CID 14663489) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is ethyl 3-(2-cyanoanilino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-cyanoanilino)-3-oxopropanoate
PubChem CID14663489
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Nameethyl 3-(2-cyanoanilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1ccccc1C#N
InChIInChI=1S/C12H12N2O3/c1-2-17-12(16)7-11(15)14-10-6-4-3-5-9(10)8-13/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeyQOCKFRKJZODECM-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl propanedioate;2-(methylamino)benzonitrile
CID 54031601
ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate
CID 62011415
ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate
CID 60648575
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011
N-(2-cyanophenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955712
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate
CID 113001850
N-(2-cyanophenyl)-N'-(2,6-diethylphenyl)propanediamide
CID 108954547
methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
N-(2-cyanophenyl)-N'-(2-fluorophenyl)propanediamide
CID 108954791
(2-cyanophenyl)urea
CID 13155570

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyanoanilino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-cyanoanilino)-3-oxopropanoate (CID 14663489) is ethyl 3-(2-cyanoanilino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-cyanoanilino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-cyanoanilino)-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccccc1C#N.
What is the InChIKey of ethyl 3-(2-cyanoanilino)-3-oxopropanoate?
The InChIKey is QOCKFRKJZODECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-17-12(16)7-11(15)14-10-6-4-3-5-9(10)8-13/h3-6H,2,7H2,1H3,(H,14,15).
What are the key properties of ethyl 3-(2-cyanoanilino)-3-oxopropanoate?
ethyl 3-(2-cyanoanilino)-3-oxopropanoate 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 ethyl 3-(2-cyanoanilino)-3-oxopropanoate is sourced from PubChem (CID 14663489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).