3-isoquinolin-5-ylbenzaldehyde

C16H11NO — CID 62812454

IUPAC3-isoquinolin-5-ylbenzaldehyde
SMILESO=Cc1cccc(-c2cccc3cnccc23)c1
InChIInChI=1S/C16H11NO/c18-11-12-3-1-4-13(9-12)15-6-2-5-14-10-17-8-7-16(14)15/h1-11H
InChIKeyIEZCZKMVXVFVQY-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.71
Rot. Bonds2

About 3-isoquinolin-5-ylbenzaldehyde

3-isoquinolin-5-ylbenzaldehyde (PubChem CID 62812454) has the molecular formula C16H11NO and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-isoquinolin-5-ylbenzaldehyde.

Molecular Properties

Compound Name3-isoquinolin-5-ylbenzaldehyde
PubChem CID62812454
Molecular FormulaC16H11NO
Molecular Weight233.27 g/mol
Exact Mass233.08
IUPAC Name3-isoquinolin-5-ylbenzaldehyde
SMILESO=Cc1cccc(-c2cccc3cnccc23)c1
InChIInChI=1S/C16H11NO/c18-11-12-3-1-4-13(9-12)15-6-2-5-14-10-17-8-7-16(14)15/h1-11H
InChIKeyIEZCZKMVXVFVQY-UHFFFAOYSA-N
XLogP3.71
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-isoquinolin-5-ylbenzaldehyde?
The IUPAC name of 3-isoquinolin-5-ylbenzaldehyde (CID 62812454) is 3-isoquinolin-5-ylbenzaldehyde.
What is the SMILES notation for 3-isoquinolin-5-ylbenzaldehyde?
The canonical SMILES for 3-isoquinolin-5-ylbenzaldehyde is O=Cc1cccc(-c2cccc3cnccc23)c1.
What is the InChIKey of 3-isoquinolin-5-ylbenzaldehyde?
The InChIKey is IEZCZKMVXVFVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO/c18-11-12-3-1-4-13(9-12)15-6-2-5-14-10-17-8-7-16(14)15/h1-11H.
What are the key properties of 3-isoquinolin-5-ylbenzaldehyde?
3-isoquinolin-5-ylbenzaldehyde has a molecular weight of 233.27 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-5-ylbenzaldehyde is sourced from PubChem (CID 62812454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).