1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C13H15NO2 — CID 13117673

IUPAC1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCC(=O)CC1c2ccccc2CCN1C=O
InChIInChI=1S/C13H15NO2/c1-10(16)8-13-12-5-3-2-4-11(12)6-7-14(13)9-15/h2-5,9,13H,6-8H2,1H3
InChIKeyICALAVFACNADMH-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.72
Rot. Bonds3

About 1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 13117673) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID13117673
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCC(=O)CC1c2ccccc2CCN1C=O
InChIInChI=1S/C13H15NO2/c1-10(16)8-13-12-5-3-2-4-11(12)6-7-14(13)9-15/h2-5,9,13H,6-8H2,1H3
InChIKeyICALAVFACNADMH-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
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-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
CID 54419181
1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 175419602
cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid
CID 161462755
1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 12786685
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]acetamide
CID 21030190
3-ethylpentan-3-yl 2-[(1S)-2-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 101021442
cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71930116
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]formamide
CID 23333330
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-propylacetamide
CID 134044590
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 134044511
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 13117673) is 1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is CC(=O)CC1c2ccccc2CCN1C=O.
What is the InChIKey of 1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is ICALAVFACNADMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10(16)8-13-12-5-3-2-4-11(12)6-7-14(13)9-15/h2-5,9,13H,6-8H2,1H3.
What are the key properties of 1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 217.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 13117673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).