ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate

C11H11NO4 — CID 134643521

IUPACethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(O)c(C#N)cc1CO
InChIInChI=1S/C11H11NO4/c1-2-16-11(15)9-4-10(14)7(5-12)3-8(9)6-13/h3-4,13-14H,2,6H2,1H3
InChIKeyFHFHBOYQCGMRLP-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.93
Rot. Bonds3

About ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate

ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate (PubChem CID 134643521) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate
PubChem CID134643521
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Nameethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(O)c(C#N)cc1CO
InChIInChI=1S/C11H11NO4/c1-2-16-11(15)9-4-10(14)7(5-12)3-8(9)6-13/h3-4,13-14H,2,6H2,1H3
InChIKeyFHFHBOYQCGMRLP-UHFFFAOYSA-N
XLogP0.93
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(chloromethyl)-4-cyano-5-hydroxybenzoate
CID 131458688
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601
ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate
CID 134650598
ethyl 2-(chloromethyl)-5-cyano-4-hydroxybenzoate
CID 131458690
ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate
CID 134644583
ethyl 4-cyano-2-ethyl-5-sulfanylbenzoate
CID 134614474
ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate
CID 131458672
ethyl 4-cyano-2-ethyl-5-formylbenzoate
CID 134614480
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
CID 134650246
ethyl 2-(5-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134655699
ethyl 3-cyano-5-(hydroxymethyl)-4-sulfanylbenzoate
CID 134642218
ethyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265765

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate (CID 134643521) is ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate is CCOC(=O)c1cc(O)c(C#N)cc1CO.
What is the InChIKey of ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate?
The InChIKey is FHFHBOYQCGMRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-16-11(15)9-4-10(14)7(5-12)3-8(9)6-13/h3-4,13-14H,2,6H2,1H3.
What are the key properties of ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate?
ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate has a molecular weight of 221.21 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-hydroxy-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 134643521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).