(2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate

C11H10N2O4 — CID 54059386

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate
SMILESNc1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C11H10N2O4/c12-8-3-1-7(2-4-8)11(16)17-13-9(14)5-6-10(13)15/h1-6,14-15H,12H2
InChIKeyLYOPOQAQKFOWEJ-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.75
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate

(2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate (PubChem CID 54059386) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate
PubChem CID54059386
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate
SMILESNc1ccc(C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C11H10N2O4/c12-8-3-1-7(2-4-8)11(16)17-13-9(14)5-6-10(13)15/h1-6,14-15H,12H2
InChIKeyLYOPOQAQKFOWEJ-UHFFFAOYSA-N
XLogP0.75
TPSA97.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate (CID 54059386) is (2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate is Nc1ccc(C(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate?
The InChIKey is LYOPOQAQKFOWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c12-8-3-1-7(2-4-8)11(16)17-13-9(14)5-6-10(13)15/h1-6,14-15H,12H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate?
(2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate has a molecular weight of 234.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-aminobenzoate is sourced from PubChem (CID 54059386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).