3-isoquinolin-8-ylbutanal

C13H13NO — CID 117288736

IUPAC3-isoquinolin-8-ylbutanal
SMILESCC(CC=O)c1cccc2ccncc12
InChIInChI=1S/C13H13NO/c1-10(6-8-15)12-4-2-3-11-5-7-14-9-13(11)12/h2-5,7-10H,6H2,1H3
InChIKeyMIRCGLICWVINFK-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.93
Rot. Bonds3

About 3-isoquinolin-8-ylbutanal

3-isoquinolin-8-ylbutanal (PubChem CID 117288736) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-isoquinolin-8-ylbutanal.

Molecular Properties

Compound Name3-isoquinolin-8-ylbutanal
PubChem CID117288736
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name3-isoquinolin-8-ylbutanal
SMILESCC(CC=O)c1cccc2ccncc12
InChIInChI=1S/C13H13NO/c1-10(6-8-15)12-4-2-3-11-5-7-14-9-13(11)12/h2-5,7-10H,6H2,1H3
InChIKeyMIRCGLICWVINFK-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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Related Compounds

3-phthalazin-5-ylbutanal
CID 117289425
3-isoquinolin-8-yl-N-propylbutan-1-amine
CID 103132486
3-isoquinolin-4-ylbutanal
CID 130026530
3-pyridin-3-ylbutanal
CID 12727117
3-[3-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328540
isoquinolin-8-yl-(4-methyl-3-pyridinyl)methanamine
CID 103143849
1-isoquinolin-8-yl-N-methylpropan-1-amine
CID 103136782
4-isoquinolin-5-yl-N-methylpentan-2-amine
CID 64719637
1-isoquinolin-8-yl-2-methylpentan-1-ol
CID 103139250
isoquinolin-8-yl-(3-propan-2-ylimidazol-4-yl)methanol
CID 103142942
8-ethylisoquinoline;5-propan-2-ylisoquinoline
CID 169235936
1-isoquinolin-8-yl-2-methyl-N-propylpropan-1-amine
CID 103135847

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-8-ylbutanal?
The IUPAC name of 3-isoquinolin-8-ylbutanal (CID 117288736) is 3-isoquinolin-8-ylbutanal.
What is the SMILES notation for 3-isoquinolin-8-ylbutanal?
The canonical SMILES for 3-isoquinolin-8-ylbutanal is CC(CC=O)c1cccc2ccncc12.
What is the InChIKey of 3-isoquinolin-8-ylbutanal?
The InChIKey is MIRCGLICWVINFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-10(6-8-15)12-4-2-3-11-5-7-14-9-13(11)12/h2-5,7-10H,6H2,1H3.
What are the key properties of 3-isoquinolin-8-ylbutanal?
3-isoquinolin-8-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-8-ylbutanal is sourced from PubChem (CID 117288736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).