3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde

C15H13NO2 — CID 175070076

IUPAC3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde
SMILESO=CC1NC(O)(c2ccccc2)c2ccccc21
InChIInChI=1S/C15H13NO2/c17-10-14-12-8-4-5-9-13(12)15(18,16-14)11-6-2-1-3-7-11/h1-10,14,16,18H
InChIKeyHRNNIKKSBWEZGB-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.72
Rot. Bonds2

About 3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde

3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde (PubChem CID 175070076) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde
PubChem CID175070076
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde
SMILESO=CC1NC(O)(c2ccccc2)c2ccccc21
InChIInChI=1S/C15H13NO2/c17-10-14-12-8-4-5-9-13(12)15(18,16-14)11-6-2-1-3-7-11/h1-10,14,16,18H
InChIKeyHRNNIKKSBWEZGB-UHFFFAOYSA-N
XLogP1.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde (CID 175070076) is 3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde is O=CC1NC(O)(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde?
The InChIKey is HRNNIKKSBWEZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c17-10-14-12-8-4-5-9-13(12)15(18,16-14)11-6-2-1-3-7-11/h1-10,14,16,18H.
What are the key properties of 3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde?
3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde has a molecular weight of 239.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-phenyl-1,2-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 175070076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).