2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde

C12H13NO2 — CID 53302222

IUPAC2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
SMILESCC(=O)N1CCc2cc(C=O)ccc2C1
InChIInChI=1S/C12H13NO2/c1-9(15)13-5-4-11-6-10(8-14)2-3-12(11)7-13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyXKGHWSRMDNAIMZ-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.40
Rot. Bonds1

About 2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde

2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde (PubChem CID 53302222) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde.

Molecular Properties

Compound Name2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
PubChem CID53302222
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
SMILESCC(=O)N1CCc2cc(C=O)ccc2C1
InChIInChI=1S/C12H13NO2/c1-9(15)13-5-4-11-6-10(8-14)2-3-12(11)7-13/h2-3,6,8H,4-5,7H2,1H3
InChIKeyXKGHWSRMDNAIMZ-UHFFFAOYSA-N
XLogP1.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.40
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

tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 16750376
tert-butyl 6-[(E)-2-formyloxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135209352
1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 23336529
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 70302477
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
1-(7-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143342026
1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 28707370
2-trityl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 165406280
4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde
CID 28537211
2-ethyl-1,3-dihydroisoindole-5-carbaldehyde
CID 84717608

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The IUPAC name of 2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde (CID 53302222) is 2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde.
What is the SMILES notation for 2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The canonical SMILES for 2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde is CC(=O)N1CCc2cc(C=O)ccc2C1.
What is the InChIKey of 2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The InChIKey is XKGHWSRMDNAIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9(15)13-5-4-11-6-10(8-14)2-3-12(11)7-13/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde has a molecular weight of 203.24 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde is sourced from PubChem (CID 53302222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).