4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C10H11NO2 — CID 12523054

IUPAC4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1Cc2ccccc2C(O)C1
InChIInChI=1S/C10H11NO2/c12-7-11-5-8-3-1-2-4-9(8)10(13)6-11/h1-4,7,10,13H,5-6H2
InChIKeyPEWBMGZIQPRIGW-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.69
Rot. Bonds1

About 4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 12523054) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID12523054
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1Cc2ccccc2C(O)C1
InChIInChI=1S/C10H11NO2/c12-7-11-5-8-3-1-2-4-9(8)10(13)6-11/h1-4,7,10,13H,5-6H2
InChIKeyPEWBMGZIQPRIGW-UHFFFAOYSA-N
XLogP0.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10778400
1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 175419602
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
2-[(3R,4R)-3-hydroxypiperidin-4-yl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 166070942
2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 14424106
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 96573701
(4R)-2-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 96575452
2-(2-iodo-1,3-dihydroisoindol-1-yl)-2-oxoacetaldehyde
CID 174998232
[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(phenylsulfanylmethyl)furan-2-yl]methanone
CID 96579016
(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 70711621
1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone
CID 96580216
1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 166406899

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 12523054) is 4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is O=CN1Cc2ccccc2C(O)C1.
What is the InChIKey of 4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is PEWBMGZIQPRIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c12-7-11-5-8-3-1-2-4-9(8)10(13)6-11/h1-4,7,10,13H,5-6H2.
What are the key properties of 4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 177.20 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 12523054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).