3-isoquinolin-4-ylbutanal

C13H13NO — CID 130026530

IUPAC3-isoquinolin-4-ylbutanal
SMILESCC(CC=O)c1cncc2ccccc12
InChIInChI=1S/C13H13NO/c1-10(6-7-15)13-9-14-8-11-4-2-3-5-12(11)13/h2-5,7-10H,6H2,1H3
InChIKeyAVJHJBFZFGMVLU-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.93
Rot. Bonds3

About 3-isoquinolin-4-ylbutanal

3-isoquinolin-4-ylbutanal (PubChem CID 130026530) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-isoquinolin-4-ylbutanal.

Molecular Properties

Compound Name3-isoquinolin-4-ylbutanal
PubChem CID130026530
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name3-isoquinolin-4-ylbutanal
SMILESCC(CC=O)c1cncc2ccccc12
InChIInChI=1S/C13H13NO/c1-10(6-7-15)13-9-14-8-11-4-2-3-5-12(11)13/h2-5,7-10H,6H2,1H3
InChIKeyAVJHJBFZFGMVLU-UHFFFAOYSA-N
XLogP2.93
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.93
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-4-ylbutanal?
The IUPAC name of 3-isoquinolin-4-ylbutanal (CID 130026530) is 3-isoquinolin-4-ylbutanal.
What is the SMILES notation for 3-isoquinolin-4-ylbutanal?
The canonical SMILES for 3-isoquinolin-4-ylbutanal is CC(CC=O)c1cncc2ccccc12.
What is the InChIKey of 3-isoquinolin-4-ylbutanal?
The InChIKey is AVJHJBFZFGMVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-10(6-7-15)13-9-14-8-11-4-2-3-5-12(11)13/h2-5,7-10H,6H2,1H3.
What are the key properties of 3-isoquinolin-4-ylbutanal?
3-isoquinolin-4-ylbutanal has a molecular weight of 199.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-4-ylbutanal is sourced from PubChem (CID 130026530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).