3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid

C9H13NO5 — CID 57025715

IUPAC3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid
SMILESCCCCc1cc(O)n(C(=O)OO)c1O
InChIInChI=1S/C9H13NO5/c1-2-3-4-6-5-7(11)10(8(6)12)9(13)15-14/h5,11-12,14H,2-4H2,1H3
InChIKeyNASRSJMOPZXYFG-UHFFFAOYSA-N
MW215.20 g/mol
LogP1.70
Rot. Bonds3

About 3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid

3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid (PubChem CID 57025715) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid.

Molecular Properties

Compound Name3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid
PubChem CID57025715
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid
SMILESCCCCc1cc(O)n(C(=O)OO)c1O
InChIInChI=1S/C9H13NO5/c1-2-3-4-6-5-7(11)10(8(6)12)9(13)15-14/h5,11-12,14H,2-4H2,1H3
InChIKeyNASRSJMOPZXYFG-UHFFFAOYSA-N
XLogP1.70
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid 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 3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid?
The IUPAC name of 3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid (CID 57025715) is 3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid.
What is the SMILES notation for 3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid?
The canonical SMILES for 3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid is CCCCc1cc(O)n(C(=O)OO)c1O.
What is the InChIKey of 3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid?
The InChIKey is NASRSJMOPZXYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-2-3-4-6-5-7(11)10(8(6)12)9(13)15-14/h5,11-12,14H,2-4H2,1H3.
What are the key properties of 3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid?
3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid has a molecular weight of 215.20 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,5-dihydroxypyrrole-1-carboperoxoic acid is sourced from PubChem (CID 57025715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).