3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde

C9H9NO2 — CID 174795835

IUPAC3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde
SMILESO=CC1NC(O)c2ccccc21
InChIInChI=1S/C9H9NO2/c11-5-8-6-3-1-2-4-7(6)9(12)10-8/h1-5,8-10,12H
InChIKeyAHSZQKPVGJPEBT-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.52
Rot. Bonds1

About 3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde

3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde (PubChem CID 174795835) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde
PubChem CID174795835
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde
SMILESO=CC1NC(O)c2ccccc21
InChIInChI=1S/C9H9NO2/c11-5-8-6-3-1-2-4-7(6)9(12)10-8/h1-5,8-10,12H
InChIKeyAHSZQKPVGJPEBT-UHFFFAOYSA-N
XLogP0.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.52
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-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The IUPAC name of 3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde (CID 174795835) is 3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde.
What is the SMILES notation for 3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The canonical SMILES for 3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde is O=CC1NC(O)c2ccccc21.
What is the InChIKey of 3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The InChIKey is AHSZQKPVGJPEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c11-5-8-6-3-1-2-4-7(6)9(12)10-8/h1-5,8-10,12H.
What are the key properties of 3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde?
3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde has a molecular weight of 163.18 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,3-dihydro-1H-isoindole-1-carbaldehyde is sourced from PubChem (CID 174795835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).