2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol

C16H17NO2 — CID 59872353

IUPAC2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol
SMILESCc1ccc(CN2C(O)c3ccccc3C2O)cc1
InChIInChI=1S/C16H17NO2/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-9,15-16,18-19H,10H2,1H3
InChIKeyPYRSELDMSABPJY-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.49
Rot. Bonds2

About 2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol

2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol (PubChem CID 59872353) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol
PubChem CID59872353
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol
SMILESCc1ccc(CN2C(O)c3ccccc3C2O)cc1
InChIInChI=1S/C16H17NO2/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-9,15-16,18-19H,10H2,1H3
InChIKeyPYRSELDMSABPJY-UHFFFAOYSA-N
XLogP2.49
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol (CID 59872353) is 2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol is Cc1ccc(CN2C(O)c3ccccc3C2O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol?
The InChIKey is PYRSELDMSABPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-9,15-16,18-19H,10H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol?
2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol has a molecular weight of 255.32 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1,3-dihydroisoindole-1,3-diol is sourced from PubChem (CID 59872353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).