cyanomethyl 2-(4-acetamidophenyl)acetate

C12H12N2O3 — CID 8608142

IUPACcyanomethyl 2-(4-acetamidophenyl)acetate
SMILESCC(=O)Nc1ccc(CC(=O)OCC#N)cc1
InChIInChI=1S/C12H12N2O3/c1-9(15)14-11-4-2-10(3-5-11)8-12(16)17-7-6-13/h2-5H,7-8H2,1H3,(H,14,15)
InChIKeyXLKABHGEQZUVPW-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.25
Rot. Bonds4

About cyanomethyl 2-(4-acetamidophenyl)acetate

cyanomethyl 2-(4-acetamidophenyl)acetate (PubChem CID 8608142) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is cyanomethyl 2-(4-acetamidophenyl)acetate.

Molecular Properties

Compound Namecyanomethyl 2-(4-acetamidophenyl)acetate
PubChem CID8608142
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namecyanomethyl 2-(4-acetamidophenyl)acetate
SMILESCC(=O)Nc1ccc(CC(=O)OCC#N)cc1
InChIInChI=1S/C12H12N2O3/c1-9(15)14-11-4-2-10(3-5-11)8-12(16)17-7-6-13/h2-5H,7-8H2,1H3,(H,14,15)
InChIKeyXLKABHGEQZUVPW-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyanomethyl 4-acetamidobenzoate
CID 2397740
(2-amino-2-oxoethyl) 2-(4-acetamidophenyl)acetate
CID 8608168
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate
CID 83290938
(4-phenylphenyl)methyl 2-(4-acetamidophenyl)acetate
CID 8611518
[2-oxo-2-(propylamino)ethyl] 2-(4-acetamidophenyl)acetate
CID 8610278
2-(4-ethoxyphenoxy)ethyl 2-(4-acetamidophenyl)acetate
CID 8610737
methyl 2-[4-(cyanomethylamino)phenyl]acetate
CID 121256144
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608774
N-[4-(2-methylprop-2-enyl)phenyl]acetamide
CID 89105480
(2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate
CID 18288010
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(4-acetamidophenyl)acetate
CID 8609217

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-(4-acetamidophenyl)acetate?
The IUPAC name of cyanomethyl 2-(4-acetamidophenyl)acetate (CID 8608142) is cyanomethyl 2-(4-acetamidophenyl)acetate.
What is the SMILES notation for cyanomethyl 2-(4-acetamidophenyl)acetate?
The canonical SMILES for cyanomethyl 2-(4-acetamidophenyl)acetate is CC(=O)Nc1ccc(CC(=O)OCC#N)cc1.
What is the InChIKey of cyanomethyl 2-(4-acetamidophenyl)acetate?
The InChIKey is XLKABHGEQZUVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-9(15)14-11-4-2-10(3-5-11)8-12(16)17-7-6-13/h2-5H,7-8H2,1H3,(H,14,15).
What are the key properties of cyanomethyl 2-(4-acetamidophenyl)acetate?
cyanomethyl 2-(4-acetamidophenyl)acetate has a molecular weight of 232.24 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-(4-acetamidophenyl)acetate is sourced from PubChem (CID 8608142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).