1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde

C12H9NO3 — CID 174726692

IUPAC1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde
SMILESO=CC1=C(C=O)c2ccccc2C(C=O)N1
InChIInChI=1S/C12H9NO3/c14-5-10-8-3-1-2-4-9(8)11(6-15)13-12(10)7-16/h1-7,11,13H
InChIKeyRGEXFARJBYPMLA-UHFFFAOYSA-N
MW215.21 g/mol
LogP0.64
Rot. Bonds3

About 1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde

1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde (PubChem CID 174726692) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde.

Molecular Properties

Compound Name1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde
PubChem CID174726692
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde
SMILESO=CC1=C(C=O)c2ccccc2C(C=O)N1
InChIInChI=1S/C12H9NO3/c14-5-10-8-3-1-2-4-9(8)11(6-15)13-12(10)7-16/h1-7,11,13H
InChIKeyRGEXFARJBYPMLA-UHFFFAOYSA-N
XLogP0.64
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde 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 1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde?
The IUPAC name of 1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde (CID 174726692) is 1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde.
What is the SMILES notation for 1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde?
The canonical SMILES for 1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde is O=CC1=C(C=O)c2ccccc2C(C=O)N1.
What is the InChIKey of 1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde?
The InChIKey is RGEXFARJBYPMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c14-5-10-8-3-1-2-4-9(8)11(6-15)13-12(10)7-16/h1-7,11,13H.
What are the key properties of 1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde?
1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde has a molecular weight of 215.21 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroisoquinoline-1,3,4-tricarbaldehyde is sourced from PubChem (CID 174726692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).