[2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate

C12H12N2O3 — CID 177386647

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate
SMILESCN(C)C(=O)COC(=O)c1ccccc1C#N
InChIInChI=1S/C12H12N2O3/c1-14(2)11(15)8-17-12(16)10-6-4-3-5-9(10)7-13/h3-6H,8H2,1-2H3
InChIKeyNEGPIBHADALFOD-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.80
Rot. Bonds3

About [2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate

[2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate (PubChem CID 177386647) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate
PubChem CID177386647
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate
SMILESCN(C)C(=O)COC(=O)c1ccccc1C#N
InChIInChI=1S/C12H12N2O3/c1-14(2)11(15)8-17-12(16)10-6-4-3-5-9(10)7-13/h3-6H,8H2,1-2H3
InChIKeyNEGPIBHADALFOD-UHFFFAOYSA-N
XLogP0.80
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9274874
butyl 2-cyanobenzoate
CID 67812258
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702185
[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570877
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7522796
2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2476891
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
[2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate
CID 18074805
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864442
[2-(dimethylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2115637
ethyl 2-ethynylbenzoate
CID 11816148

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate (CID 177386647) is [2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate is CN(C)C(=O)COC(=O)c1ccccc1C#N.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate?
The InChIKey is NEGPIBHADALFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-14(2)11(15)8-17-12(16)10-6-4-3-5-9(10)7-13/h3-6H,8H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate?
[2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate has a molecular weight of 232.24 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate is sourced from PubChem (CID 177386647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).