ethyl 4-amino-3,5-dihydroxybenzoate

C9H11NO4 — CID 130058658

IUPACethyl 4-amino-3,5-dihydroxybenzoate
SMILESCCOC(=O)c1cc(O)c(N)c(O)c1
InChIInChI=1S/C9H11NO4/c1-2-14-9(13)5-3-6(11)8(10)7(12)4-5/h3-4,11-12H,2,10H2,1H3
InChIKeyPVBWYIHGNRONJD-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.86
Rot. Bonds2

About ethyl 4-amino-3,5-dihydroxybenzoate

ethyl 4-amino-3,5-dihydroxybenzoate (PubChem CID 130058658) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is ethyl 4-amino-3,5-dihydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-amino-3,5-dihydroxybenzoate
PubChem CID130058658
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Nameethyl 4-amino-3,5-dihydroxybenzoate
SMILESCCOC(=O)c1cc(O)c(N)c(O)c1
InChIInChI=1S/C9H11NO4/c1-2-14-9(13)5-3-6(11)8(10)7(12)4-5/h3-4,11-12H,2,10H2,1H3
InChIKeyPVBWYIHGNRONJD-UHFFFAOYSA-N
XLogP0.86
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 4-bromo-3-fluoro-5-hydroxybenzoate
CID 131124712
butan-1-ol;ethyl 3,4,5-trihydroxybenzoate
CID 141464101
ethyl 3-bromo-4-fluoro-5-hydroxybenzoate
CID 131014971
ethyl 5-hydroxy-6-methylpyridine-3-carboxylate
CID 15619972
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate
CID 23435285
2-(dihydroxyamino)-5-ethoxycarbonyl-3-hydroxyphenolate
CID 163120158

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3,5-dihydroxybenzoate?
The IUPAC name of ethyl 4-amino-3,5-dihydroxybenzoate (CID 130058658) is ethyl 4-amino-3,5-dihydroxybenzoate.
What is the SMILES notation for ethyl 4-amino-3,5-dihydroxybenzoate?
The canonical SMILES for ethyl 4-amino-3,5-dihydroxybenzoate is CCOC(=O)c1cc(O)c(N)c(O)c1.
What is the InChIKey of ethyl 4-amino-3,5-dihydroxybenzoate?
The InChIKey is PVBWYIHGNRONJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-2-14-9(13)5-3-6(11)8(10)7(12)4-5/h3-4,11-12H,2,10H2,1H3.
What are the key properties of ethyl 4-amino-3,5-dihydroxybenzoate?
ethyl 4-amino-3,5-dihydroxybenzoate has a molecular weight of 197.19 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3,5-dihydroxybenzoate is sourced from PubChem (CID 130058658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).