3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde

C12H7N3O2 — CID 63949892

IUPAC3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(-c2nccc3ccccc23)no1
InChIInChI=1S/C12H7N3O2/c16-7-10-14-12(15-17-10)11-9-4-2-1-3-8(9)5-6-13-11/h1-7H
InChIKeyBWMXWRCOMYOREC-UHFFFAOYSA-N
MW225.21 g/mol
LogP2.10
Rot. Bonds2

About 3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde

3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 63949892) has the molecular formula C12H7N3O2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID63949892
Molecular FormulaC12H7N3O2
Molecular Weight225.21 g/mol
Exact Mass225.05
IUPAC Name3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde
SMILESO=Cc1nc(-c2nccc3ccccc23)no1
InChIInChI=1S/C12H7N3O2/c16-7-10-14-12(15-17-10)11-9-4-2-1-3-8(9)5-6-13-11/h1-7H
InChIKeyBWMXWRCOMYOREC-UHFFFAOYSA-N
XLogP2.10
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-1-yl-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde (CID 63949892) is 3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde is O=Cc1nc(-c2nccc3ccccc23)no1.
What is the InChIKey of 3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is BWMXWRCOMYOREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2/c16-7-10-14-12(15-17-10)11-9-4-2-1-3-8(9)5-6-13-11/h1-7H.
What are the key properties of 3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde?
3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 225.21 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-1-yl-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 63949892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).