ethyl 4-cyano-2,3-dihydroxybenzoate

C10H9NO4 — CID 131533373

IUPACethyl 4-cyano-2,3-dihydroxybenzoate
SMILESCCOC(=O)c1ccc(C#N)c(O)c1O
InChIInChI=1S/C10H9NO4/c1-2-15-10(14)7-4-3-6(5-11)8(12)9(7)13/h3-4,12-13H,2H2,1H3
InChIKeyOEKSZUGDJYKXGG-UHFFFAOYSA-N
MW207.18 g/mol
LogP1.15
Rot. Bonds2

About ethyl 4-cyano-2,3-dihydroxybenzoate

ethyl 4-cyano-2,3-dihydroxybenzoate (PubChem CID 131533373) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is ethyl 4-cyano-2,3-dihydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-cyano-2,3-dihydroxybenzoate
PubChem CID131533373
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Nameethyl 4-cyano-2,3-dihydroxybenzoate
SMILESCCOC(=O)c1ccc(C#N)c(O)c1O
InChIInChI=1S/C10H9NO4/c1-2-15-10(14)7-4-3-6(5-11)8(12)9(7)13/h3-4,12-13H,2H2,1H3
InChIKeyOEKSZUGDJYKXGG-UHFFFAOYSA-N
XLogP1.15
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze ethyl 4-cyano-2,3-dihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-cyano-2-hydroxy-3-methylbenzoate
CID 131505282
ethyl 4-cyano-3-hydroxy-2-iodobenzoate
CID 131475258
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
ethyl 4-cyano-2-(difluoromethyl)-3-hydroxybenzoate
CID 134644856
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 4-cyano-2-formyl-3-sulfanylbenzoate
CID 134644120
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
ethyl 3-bromo-4-cyano-2-ethylbenzoate
CID 134650254
ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
CID 2775029
ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate
CID 134650952

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2,3-dihydroxybenzoate?
The IUPAC name of ethyl 4-cyano-2,3-dihydroxybenzoate (CID 131533373) is ethyl 4-cyano-2,3-dihydroxybenzoate.
What is the SMILES notation for ethyl 4-cyano-2,3-dihydroxybenzoate?
The canonical SMILES for ethyl 4-cyano-2,3-dihydroxybenzoate is CCOC(=O)c1ccc(C#N)c(O)c1O.
What is the InChIKey of ethyl 4-cyano-2,3-dihydroxybenzoate?
The InChIKey is OEKSZUGDJYKXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-2-15-10(14)7-4-3-6(5-11)8(12)9(7)13/h3-4,12-13H,2H2,1H3.
What are the key properties of ethyl 4-cyano-2,3-dihydroxybenzoate?
ethyl 4-cyano-2,3-dihydroxybenzoate has a molecular weight of 207.18 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2,3-dihydroxybenzoate is sourced from PubChem (CID 131533373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).