ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate

C13H15NO3 — CID 134644382

IUPACethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1ccc(CCC#N)cc1CO
InChIInChI=1S/C13H15NO3/c1-2-17-13(16)12-6-5-10(4-3-7-14)8-11(12)9-15/h5-6,8,15H,2-4,9H2,1H3
InChIKeyUYDZMACNRMZBDA-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.81
Rot. Bonds5

About ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate

ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate (PubChem CID 134644382) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate
PubChem CID134644382
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1ccc(CCC#N)cc1CO
InChIInChI=1S/C13H15NO3/c1-2-17-13(16)12-6-5-10(4-3-7-14)8-11(12)9-15/h5-6,8,15H,2-4,9H2,1H3
InChIKeyUYDZMACNRMZBDA-UHFFFAOYSA-N
XLogP1.81
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate
CID 134648738
ethyl 2-(2-cyanoethyl)-5-iodobenzoate
CID 134642684
ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate
CID 70096807
ethyl 5-(4-cyanobutyl)-2-methoxybenzoate
CID 10967274
ethyl 4-(cyanomethyl)-2-methylbenzoate
CID 139721325
ethyl 2-(2-cyanoethyl)-5-(trifluoromethyl)benzoate
CID 134644302
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601
ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
CID 134649746
ethyl 3-(2-cyanoethyl)-2-iodobenzoate
CID 134643825
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate
CID 134643521

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate (CID 134644382) is ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate is CCOC(=O)c1ccc(CCC#N)cc1CO.
What is the InChIKey of ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate?
The InChIKey is UYDZMACNRMZBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-17-13(16)12-6-5-10(4-3-7-14)8-11(12)9-15/h5-6,8,15H,2-4,9H2,1H3.
What are the key properties of ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate?
ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate has a molecular weight of 233.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 134644382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).