ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate

C13H15NO4 — CID 71347538

IUPACethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate
SMILESCCOC(=O)c1cc(C(O)C#N)ccc1OCC
InChIInChI=1S/C13H15NO4/c1-3-17-12-6-5-9(11(15)8-14)7-10(12)13(16)18-4-2/h5-7,11,15H,3-4H2,1-2H3
InChIKeyCPBAVXGJFHQKAV-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.82
Rot. Bonds5

About ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate

ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate (PubChem CID 71347538) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate.

Molecular Properties

Compound Nameethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate
PubChem CID71347538
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate
SMILESCCOC(=O)c1cc(C(O)C#N)ccc1OCC
InChIInChI=1S/C13H15NO4/c1-3-17-12-6-5-9(11(15)8-14)7-10(12)13(16)18-4-2/h5-7,11,15H,3-4H2,1-2H3
InChIKeyCPBAVXGJFHQKAV-UHFFFAOYSA-N
XLogP1.82
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate
CID 19261483
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
ethyl 4-chloro-5-cyano-2-ethoxybenzoate
CID 68871558
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
ethyl 2-(2,2-difluoroethoxy)-5-nitrobenzoate
CID 86658666
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
ethyl 4-carbamoyl-2-ethoxybenzoate
CID 132570188
ethyl 5-(4-cyanobutyl)-2-methoxybenzoate
CID 10967274

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate?
The IUPAC name of ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate (CID 71347538) is ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate.
What is the SMILES notation for ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate?
The canonical SMILES for ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate is CCOC(=O)c1cc(C(O)C#N)ccc1OCC.
What is the InChIKey of ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate?
The InChIKey is CPBAVXGJFHQKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-17-12-6-5-9(11(15)8-14)7-10(12)13(16)18-4-2/h5-7,11,15H,3-4H2,1-2H3.
What are the key properties of ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate?
ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate has a molecular weight of 249.27 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate is sourced from PubChem (CID 71347538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).