1-benzylpyrrole-2,5-diol

C11H11NO2 — CID 54057101

IUPAC1-benzylpyrrole-2,5-diol
SMILESOc1ccc(O)n1Cc1ccccc1
InChIInChI=1S/C11H11NO2/c13-10-6-7-11(14)12(10)8-9-4-2-1-3-5-9/h1-7,13-14H,8H2
InChIKeyLXACCZJGJWCJJF-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.95
Rot. Bonds2

About 1-benzylpyrrole-2,5-diol

1-benzylpyrrole-2,5-diol (PubChem CID 54057101) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-benzylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-benzylpyrrole-2,5-diol
PubChem CID54057101
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name1-benzylpyrrole-2,5-diol
SMILESOc1ccc(O)n1Cc1ccccc1
InChIInChI=1S/C11H11NO2/c13-10-6-7-11(14)12(10)8-9-4-2-1-3-5-9/h1-7,13-14H,8H2
InChIKeyLXACCZJGJWCJJF-UHFFFAOYSA-N
XLogP1.95
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrrole-2,5-diol?
The IUPAC name of 1-benzylpyrrole-2,5-diol (CID 54057101) is 1-benzylpyrrole-2,5-diol.
What is the SMILES notation for 1-benzylpyrrole-2,5-diol?
The canonical SMILES for 1-benzylpyrrole-2,5-diol is Oc1ccc(O)n1Cc1ccccc1.
What is the InChIKey of 1-benzylpyrrole-2,5-diol?
The InChIKey is LXACCZJGJWCJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c13-10-6-7-11(14)12(10)8-9-4-2-1-3-5-9/h1-7,13-14H,8H2.
What are the key properties of 1-benzylpyrrole-2,5-diol?
1-benzylpyrrole-2,5-diol has a molecular weight of 189.21 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrrole-2,5-diol is sourced from PubChem (CID 54057101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).