3-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal

C13H15NO2 — CID 59648425

IUPAC3-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal
SMILESCN1C(=O)CCc2c(CCC=O)cccc21
InChIInChI=1S/C13H15NO2/c1-14-12-6-2-4-10(5-3-9-15)11(12)7-8-13(14)16/h2,4,6,9H,3,5,7-8H2,1H3
InChIKeyFWHMQKKRTUSYFD-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.73
Rot. Bonds3

About 3-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal

3-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal (PubChem CID 59648425) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal.

Molecular Properties

Compound Name3-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal
PubChem CID59648425
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal
SMILESCN1C(=O)CCc2c(CCC=O)cccc21
InChIInChI=1S/C13H15NO2/c1-14-12-6-2-4-10(5-3-9-15)11(12)7-8-13(14)16/h2,4,6,9H,3,5,7-8H2,1H3
InChIKeyFWHMQKKRTUSYFD-UHFFFAOYSA-N
XLogP1.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.73
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-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal?
The IUPAC name of 3-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal (CID 59648425) is 3-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal.
What is the SMILES notation for 3-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal?
The canonical SMILES for 3-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal is CN1C(=O)CCc2c(CCC=O)cccc21.
What is the InChIKey of 3-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal?
The InChIKey is FWHMQKKRTUSYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-14-12-6-2-4-10(5-3-9-15)11(12)7-8-13(14)16/h2,4,6,9H,3,5,7-8H2,1H3.
What are the key properties of 3-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal?
3-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal has a molecular weight of 217.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)propanal is sourced from PubChem (CID 59648425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).