ethyl 2-(3,4-dihydroxyanilino)acetate

C10H13NO4 — CID 22630378

IUPACethyl 2-(3,4-dihydroxyanilino)acetate
SMILESCCOC(=O)CNc1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO4/c1-2-15-10(14)6-11-7-3-4-8(12)9(13)5-7/h3-5,11-13H,2,6H2,1H3
InChIKeyBXRBOIIQSQPXGO-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.07
Rot. Bonds4

About ethyl 2-(3,4-dihydroxyanilino)acetate

ethyl 2-(3,4-dihydroxyanilino)acetate (PubChem CID 22630378) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydroxyanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydroxyanilino)acetate
PubChem CID22630378
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Nameethyl 2-(3,4-dihydroxyanilino)acetate
SMILESCCOC(=O)CNc1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO4/c1-2-15-10(14)6-11-7-3-4-8(12)9(13)5-7/h3-5,11-13H,2,6H2,1H3
InChIKeyBXRBOIIQSQPXGO-UHFFFAOYSA-N
XLogP1.07
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(3,4-dihydroxyanilino)acetate 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 2-(3,4-dimethylanilino)acetate;hydrochloride
CID 163328951
ethyl 2-(4-hydroxyanilino)acetate;hydrochloride
CID 68734163
ethyl 2-(3-hydroxyanilino)acetate
CID 22630327
ethyl 2-(3,5-dihydroxyanilino)acetate
CID 165356173
ethyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115257196
ethyl 2-(4-amino-3-ethoxyanilino)acetate
CID 63670664
ethyl 2-(4-acetyl-3-aminoanilino)acetate
CID 104528454
ethyl 2-[4-[(2-methylpropan-2-yl)oxy]anilino]acetate
CID 170102656
3-[(2-ethoxy-2-oxoethyl)amino]benzoate
CID 4063762
ethyl 2-[(2-carbamothioyl-4-pyridinyl)amino]acetate
CID 62925037
ethyl 2-[(2-tert-butylimidazo[2,1-b][1,3]benzothiazol-6-yl)amino]acetate;hydrochloride
CID 139804029
propyl 2-(4-hydroxyanilino)acetate
CID 22630351

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydroxyanilino)acetate?
The IUPAC name of ethyl 2-(3,4-dihydroxyanilino)acetate (CID 22630378) is ethyl 2-(3,4-dihydroxyanilino)acetate.
What is the SMILES notation for ethyl 2-(3,4-dihydroxyanilino)acetate?
The canonical SMILES for ethyl 2-(3,4-dihydroxyanilino)acetate is CCOC(=O)CNc1ccc(O)c(O)c1.
What is the InChIKey of ethyl 2-(3,4-dihydroxyanilino)acetate?
The InChIKey is BXRBOIIQSQPXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-2-15-10(14)6-11-7-3-4-8(12)9(13)5-7/h3-5,11-13H,2,6H2,1H3.
What are the key properties of ethyl 2-(3,4-dihydroxyanilino)acetate?
ethyl 2-(3,4-dihydroxyanilino)acetate has a molecular weight of 211.22 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydroxyanilino)acetate is sourced from PubChem (CID 22630378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).