cyanomethyl 4-acetamidobenzoate

C11H10N2O3 — CID 2397740

IUPACcyanomethyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC#N)cc1
InChIInChI=1S/C11H10N2O3/c1-8(14)13-10-4-2-9(3-5-10)11(15)16-7-6-12/h2-5H,7H2,1H3,(H,13,14)
InChIKeyKHWCCTGXVIBQKD-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.33
Rot. Bonds3

About cyanomethyl 4-acetamidobenzoate

cyanomethyl 4-acetamidobenzoate (PubChem CID 2397740) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is cyanomethyl 4-acetamidobenzoate.

Molecular Properties

Compound Namecyanomethyl 4-acetamidobenzoate
PubChem CID2397740
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Namecyanomethyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC#N)cc1
InChIInChI=1S/C11H10N2O3/c1-8(14)13-10-4-2-9(3-5-10)11(15)16-7-6-12/h2-5H,7H2,1H3,(H,13,14)
InChIKeyKHWCCTGXVIBQKD-UHFFFAOYSA-N
XLogP1.33
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyanomethyl 2-(4-acetamidophenyl)acetate
CID 8608142
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7654148
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
cyanomethyl 4-cyanobenzoate
CID 147259846
cyanomethyl 4-(aminomethyl)benzoate
CID 155382796
N-[4-(3-cyanopropanoyl)phenyl]acetamide
CID 2807363
(2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate
CID 7957966
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
methyl 4-(cyanomethylcarbamoylamino)benzoate
CID 108864803
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
CID 7949725

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-acetamidobenzoate?
The IUPAC name of cyanomethyl 4-acetamidobenzoate (CID 2397740) is cyanomethyl 4-acetamidobenzoate.
What is the SMILES notation for cyanomethyl 4-acetamidobenzoate?
The canonical SMILES for cyanomethyl 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC#N)cc1.
What is the InChIKey of cyanomethyl 4-acetamidobenzoate?
The InChIKey is KHWCCTGXVIBQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-8(14)13-10-4-2-9(3-5-10)11(15)16-7-6-12/h2-5H,7H2,1H3,(H,13,14).
What are the key properties of cyanomethyl 4-acetamidobenzoate?
cyanomethyl 4-acetamidobenzoate has a molecular weight of 218.21 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-acetamidobenzoate is sourced from PubChem (CID 2397740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).