3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde

C16H12ClNO2 — CID 174762924

IUPAC3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde
SMILESO=CC1NC(c2cccc(Cl)c2)=C(O)c2ccccc21
InChIInChI=1S/C16H12ClNO2/c17-11-5-3-4-10(8-11)15-16(20)13-7-2-1-6-12(13)14(9-19)18-15/h1-9,14,18,20H
InChIKeyVTNNJLVPZOHLQY-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.57
Rot. Bonds2

About 3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde

3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde (PubChem CID 174762924) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde
PubChem CID174762924
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde
SMILESO=CC1NC(c2cccc(Cl)c2)=C(O)c2ccccc21
InChIInChI=1S/C16H12ClNO2/c17-11-5-3-4-10(8-11)15-16(20)13-7-2-1-6-12(13)14(9-19)18-15/h1-9,14,18,20H
InChIKeyVTNNJLVPZOHLQY-UHFFFAOYSA-N
XLogP3.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-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-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde?
The IUPAC name of 3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde (CID 174762924) is 3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde.
What is the SMILES notation for 3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde?
The canonical SMILES for 3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde is O=CC1NC(c2cccc(Cl)c2)=C(O)c2ccccc21.
What is the InChIKey of 3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde?
The InChIKey is VTNNJLVPZOHLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-11-5-3-4-10(8-11)15-16(20)13-7-2-1-6-12(13)14(9-19)18-15/h1-9,14,18,20H.
What are the key properties of 3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde?
3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde has a molecular weight of 285.73 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-hydroxy-1,2-dihydroisoquinoline-1-carbaldehyde is sourced from PubChem (CID 174762924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).