2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol

C15H15NO3 — CID 54521742

IUPAC2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1C(O)c1ccccc1)CCC=C2
InChIInChI=1S/C15H15NO3/c17-13(10-6-2-1-3-7-10)16-14(18)11-8-4-5-9-12(11)15(16)19/h1-4,6-8,13,17-19H,5,9H2
InChIKeyYQHJCXYZVRIIHG-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.40
Rot. Bonds2

About 2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol

2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol (PubChem CID 54521742) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol
PubChem CID54521742
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1C(O)c1ccccc1)CCC=C2
InChIInChI=1S/C15H15NO3/c17-13(10-6-2-1-3-7-10)16-14(18)11-8-4-5-9-12(11)15(16)19/h1-4,6-8,13,17-19H,5,9H2
InChIKeyYQHJCXYZVRIIHG-UHFFFAOYSA-N
XLogP2.40
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol (CID 54521742) is 2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1C(O)c1ccccc1)CCC=C2.
What is the InChIKey of 2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol?
The InChIKey is YQHJCXYZVRIIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c17-13(10-6-2-1-3-7-10)16-14(18)11-8-4-5-9-12(11)15(16)19/h1-4,6-8,13,17-19H,5,9H2.
What are the key properties of 2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol?
2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol has a molecular weight of 257.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(phenyl)methyl]-4,5-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54521742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).