2-benzyl-6,7-dihydroxy-3H-isoindol-1-one

C15H13NO3 — CID 24773965

IUPAC2-benzyl-6,7-dihydroxy-3H-isoindol-1-one
SMILESO=C1c2c(ccc(O)c2O)CN1Cc1ccccc1
InChIInChI=1S/C15H13NO3/c17-12-7-6-11-9-16(15(19)13(11)14(12)18)8-10-4-2-1-3-5-10/h1-7,17-18H,8-9H2
InChIKeyOLROXRGZCWDGPG-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.25
Rot. Bonds2

About 2-benzyl-6,7-dihydroxy-3H-isoindol-1-one

2-benzyl-6,7-dihydroxy-3H-isoindol-1-one (PubChem CID 24773965) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-benzyl-6,7-dihydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-6,7-dihydroxy-3H-isoindol-1-one
PubChem CID24773965
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name2-benzyl-6,7-dihydroxy-3H-isoindol-1-one
SMILESO=C1c2c(ccc(O)c2O)CN1Cc1ccccc1
InChIInChI=1S/C15H13NO3/c17-12-7-6-11-9-16(15(19)13(11)14(12)18)8-10-4-2-1-3-5-10/h1-7,17-18H,8-9H2
InChIKeyOLROXRGZCWDGPG-UHFFFAOYSA-N
XLogP2.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6,7-dihydroxy-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-6,7-dihydroxy-3H-isoindol-1-one (CID 24773965) is 2-benzyl-6,7-dihydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-6,7-dihydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-6,7-dihydroxy-3H-isoindol-1-one is O=C1c2c(ccc(O)c2O)CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6,7-dihydroxy-3H-isoindol-1-one?
The InChIKey is OLROXRGZCWDGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c17-12-7-6-11-9-16(15(19)13(11)14(12)18)8-10-4-2-1-3-5-10/h1-7,17-18H,8-9H2.
What are the key properties of 2-benzyl-6,7-dihydroxy-3H-isoindol-1-one?
2-benzyl-6,7-dihydroxy-3H-isoindol-1-one has a molecular weight of 255.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6,7-dihydroxy-3H-isoindol-1-one is sourced from PubChem (CID 24773965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).