1-pentylpyrrole-2,5-diol

C9H15NO2 — CID 54382624

IUPAC1-pentylpyrrole-2,5-diol
SMILESCCCCCn1c(O)ccc1O
InChIInChI=1S/C9H15NO2/c1-2-3-4-7-10-8(11)5-6-9(10)12/h5-6,11-12H,2-4,7H2,1H3
InChIKeyVAZOOHOOIJYBED-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.09
Rot. Bonds4

About 1-pentylpyrrole-2,5-diol

1-pentylpyrrole-2,5-diol (PubChem CID 54382624) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-pentylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-pentylpyrrole-2,5-diol
PubChem CID54382624
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-pentylpyrrole-2,5-diol
SMILESCCCCCn1c(O)ccc1O
InChIInChI=1S/C9H15NO2/c1-2-3-4-7-10-8(11)5-6-9(10)12/h5-6,11-12H,2-4,7H2,1H3
InChIKeyVAZOOHOOIJYBED-UHFFFAOYSA-N
XLogP2.09
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-pentylpyrrole-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-pentylpyrrole-2,5-diol?
The IUPAC name of 1-pentylpyrrole-2,5-diol (CID 54382624) is 1-pentylpyrrole-2,5-diol.
What is the SMILES notation for 1-pentylpyrrole-2,5-diol?
The canonical SMILES for 1-pentylpyrrole-2,5-diol is CCCCCn1c(O)ccc1O.
What is the InChIKey of 1-pentylpyrrole-2,5-diol?
The InChIKey is VAZOOHOOIJYBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-3-4-7-10-8(11)5-6-9(10)12/h5-6,11-12H,2-4,7H2,1H3.
What are the key properties of 1-pentylpyrrole-2,5-diol?
1-pentylpyrrole-2,5-diol has a molecular weight of 169.22 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylpyrrole-2,5-diol is sourced from PubChem (CID 54382624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).