2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol

C14H14N2O2 — CID 54244660

IUPAC2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol
SMILESNc1cccc(-n2c(O)c3c(c2O)CCC=C3)c1
InChIInChI=1S/C14H14N2O2/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(16)18/h1,3-6,8,17-18H,2,7,15H2
InChIKeyQSKBRRHWOKPBNU-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.43
Rot. Bonds1

About 2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol

2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol (PubChem CID 54244660) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol
PubChem CID54244660
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol
SMILESNc1cccc(-n2c(O)c3c(c2O)CCC=C3)c1
InChIInChI=1S/C14H14N2O2/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(16)18/h1,3-6,8,17-18H,2,7,15H2
InChIKeyQSKBRRHWOKPBNU-UHFFFAOYSA-N
XLogP2.43
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-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 2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol?
The IUPAC name of 2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol (CID 54244660) is 2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol is Nc1cccc(-n2c(O)c3c(c2O)CCC=C3)c1.
What is the InChIKey of 2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol?
The InChIKey is QSKBRRHWOKPBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(16)18/h1,3-6,8,17-18H,2,7,15H2.
What are the key properties of 2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol?
2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol has a molecular weight of 242.28 g/mol, XLogP of 2.43, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-4,5-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54244660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).