diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate

C12H15NO5 — CID 19800643

IUPACdiethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(N)c(O)cc1C(=O)OCC
InChIInChI=1S/C12H15NO5/c1-3-17-11(15)7-5-9(13)10(14)6-8(7)12(16)18-4-2/h5-6,14H,3-4,13H2,1-2H3
InChIKeyOLPCAGIIGHBBKB-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.33
Rot. Bonds4

About diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate

diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate (PubChem CID 19800643) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
PubChem CID19800643
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namediethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(N)c(O)cc1C(=O)OCC
InChIInChI=1S/C12H15NO5/c1-3-17-11(15)7-5-9(13)10(14)6-8(7)12(16)18-4-2/h5-6,14H,3-4,13H2,1-2H3
InChIKeyOLPCAGIIGHBBKB-UHFFFAOYSA-N
XLogP1.33
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate
CID 21031386
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 5,6-diamino-2-methylpyridine-3-carboxylate
CID 170959467
ethyl 2,3,5-trihydroxybenzoate
CID 139843169
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
ethyl 5-amino-2-bromo-4-(methylamino)benzoate
CID 156537860
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440

Frequently Asked Questions

What is the IUPAC name of diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate (CID 19800643) is diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate is CCOC(=O)c1cc(N)c(O)cc1C(=O)OCC.
What is the InChIKey of diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate?
The InChIKey is OLPCAGIIGHBBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-3-17-11(15)7-5-9(13)10(14)6-8(7)12(16)18-4-2/h5-6,14H,3-4,13H2,1-2H3.
What are the key properties of diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate?
diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate has a molecular weight of 253.25 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 19800643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).