3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde

C16H14ClNO2 — CID 174729837

IUPAC3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde
SMILESO=CC1NC(O)(Cc2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H14ClNO2/c17-12-6-7-13-14(8-12)16(20,18-15(13)10-19)9-11-4-2-1-3-5-11/h1-8,10,15,18,20H,9H2
InChIKeyJGRODUKSHYCFAI-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.57
Rot. Bonds3

About 3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde

3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde (PubChem CID 174729837) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde
PubChem CID174729837
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde
SMILESO=CC1NC(O)(Cc2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H14ClNO2/c17-12-6-7-13-14(8-12)16(20,18-15(13)10-19)9-11-4-2-1-3-5-11/h1-8,10,15,18,20H,9H2
InChIKeyJGRODUKSHYCFAI-UHFFFAOYSA-N
XLogP2.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde (CID 174729837) is 3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde is O=CC1NC(O)(Cc2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde?
The InChIKey is JGRODUKSHYCFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c17-12-6-7-13-14(8-12)16(20,18-15(13)10-19)9-11-4-2-1-3-5-11/h1-8,10,15,18,20H,9H2.
What are the key properties of 3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde?
3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde has a molecular weight of 287.75 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-chloro-3-hydroxy-1,2-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174729837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).