2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid

C11H15NO5 — CID 54355282

IUPAC2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid
SMILESCC(C(=O)OO)n1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C11H15NO5/c1-6(11(15)17-16)12-9(13)7-4-2-3-5-8(7)10(12)14/h6,13-14,16H,2-5H2,1H3
InChIKeyUIRQIBXPFAKILC-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.36
Rot. Bonds2

About 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid

2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid (PubChem CID 54355282) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid.

Molecular Properties

Compound Name2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid
PubChem CID54355282
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid
SMILESCC(C(=O)OO)n1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C11H15NO5/c1-6(11(15)17-16)12-9(13)7-4-2-3-5-8(7)10(12)14/h6,13-14,16H,2-5H2,1H3
InChIKeyUIRQIBXPFAKILC-UHFFFAOYSA-N
XLogP1.36
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.36
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 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic 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 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid?
The IUPAC name of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid (CID 54355282) is 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid.
What is the SMILES notation for 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid?
The canonical SMILES for 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid is CC(C(=O)OO)n1c(O)c2c(c1O)CCCC2.
What is the InChIKey of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid?
The InChIKey is UIRQIBXPFAKILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-6(11(15)17-16)12-9(13)7-4-2-3-5-8(7)10(12)14/h6,13-14,16H,2-5H2,1H3.
What are the key properties of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid?
2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid has a molecular weight of 241.24 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid is sourced from PubChem (CID 54355282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).