2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate

C12H12N2O4 — CID 32697295

IUPAC2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCCO)cc1
InChIInChI=1S/C12H12N2O4/c13-6-5-11(16)14-10-3-1-9(2-4-10)12(17)18-8-7-15/h1-4,15H,5,7-8H2,(H,14,16)
InChIKeyKDDLWPGTIFEKAM-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.69
Rot. Bonds5

About 2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate

2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 32697295) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID32697295
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCCO)cc1
InChIInChI=1S/C12H12N2O4/c13-6-5-11(16)14-10-3-1-9(2-4-10)12(17)18-8-7-15/h1-4,15H,5,7-8H2,(H,14,16)
InChIKeyKDDLWPGTIFEKAM-UHFFFAOYSA-N
XLogP0.69
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[4-(4-fluorophenyl)-4-oxobutyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808333
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 2548735
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2450511
4-[(2-cyanoacetyl)amino]benzoic acid
CID 857628
4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 168524250
(2-benzamido-2-oxoethyl) 4-[(2-cyanoacetyl)amino]benzoate
CID 7808266
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548847
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8902545

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of 2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate (CID 32697295) is 2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for 2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for 2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate is N#CCC(=O)Nc1ccc(C(=O)OCCO)cc1.
What is the InChIKey of 2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is KDDLWPGTIFEKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c13-6-5-11(16)14-10-3-1-9(2-4-10)12(17)18-8-7-15/h1-4,15H,5,7-8H2,(H,14,16).
What are the key properties of 2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate?
2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 248.24 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 32697295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).