[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate

C13H13ClN2O3 — CID 7782364

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H13ClN2O3/c1-8(2)13(18)19-7-12(17)16-10-4-3-9(6-15)11(14)5-10/h3-5,8H,7H2,1-2H3,(H,16,17)
InChIKeyJBCFNNHKAADEKF-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.35
Rot. Bonds4

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate (PubChem CID 7782364) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
PubChem CID7782364
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H13ClN2O3/c1-8(2)13(18)19-7-12(17)16-10-4-3-9(6-15)11(14)5-10/h3-5,8H,7H2,1-2H3,(H,16,17)
InChIKeyJBCFNNHKAADEKF-UHFFFAOYSA-N
XLogP2.35
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833499
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227700
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555603
2-(2-aminoethoxy)-N-(3-chloro-4-cyanophenyl)acetamide
CID 79463983
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-acetamido-2-cyclopentylacetate
CID 55459650
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502300
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703794
N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide
CID 144704139
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840025
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate (CID 7782364) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate is CC(C)C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate?
The InChIKey is JBCFNNHKAADEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8(2)13(18)19-7-12(17)16-10-4-3-9(6-15)11(14)5-10/h3-5,8H,7H2,1-2H3,(H,16,17).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate has a molecular weight of 280.71 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 7782364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).