2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol

C14H15NO2 — CID 12842417

IUPAC2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccccc1)CCCC2
InChIInChI=1S/C14H15NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-3,6-7,16-17H,4-5,8-9H2
InChIKeyJVIRFQYPUCUXTG-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.77
Rot. Bonds1

About 2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol

2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 12842417) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID12842417
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccccc1)CCCC2
InChIInChI=1S/C14H15NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-3,6-7,16-17H,4-5,8-9H2
InChIKeyJVIRFQYPUCUXTG-UHFFFAOYSA-N
XLogP2.77
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 12842417) is 2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1-c1ccccc1)CCCC2.
What is the InChIKey of 2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is JVIRFQYPUCUXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-3,6-7,16-17H,4-5,8-9H2.
What are the key properties of 2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 229.28 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 12842417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).