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

C10H11NO2 — CID 174764252

IUPAC3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde
SMILESCC1(O)NC(C=O)c2ccccc21
InChIInChI=1S/C10H11NO2/c1-10(13)8-5-3-2-4-7(8)9(6-12)11-10/h2-6,9,11,13H,1H3
InChIKeyURGLLJQAGXVXAC-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.69
Rot. Bonds1

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

3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde (PubChem CID 174764252) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde
PubChem CID174764252
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde
SMILESCC1(O)NC(C=O)c2ccccc21
InChIInChI=1S/C10H11NO2/c1-10(13)8-5-3-2-4-7(8)9(6-12)11-10/h2-6,9,11,13H,1H3
InChIKeyURGLLJQAGXVXAC-UHFFFAOYSA-N
XLogP0.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.69
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-methyl-1,2-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde (CID 174764252) is 3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde is CC1(O)NC(C=O)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde?
The InChIKey is URGLLJQAGXVXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-10(13)8-5-3-2-4-7(8)9(6-12)11-10/h2-6,9,11,13H,1H3.
What are the key properties of 3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde?
3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde has a molecular weight of 177.20 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-1,2-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174764252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).