1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one

C12H13NO — CID 116549750

IUPAC1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C12H13NO/c1-2-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h2-6,11,13H,1,7-8H2
InChIKeyBSCRYIVHFBCBGU-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.46
Rot. Bonds2

About 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one

1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one (PubChem CID 116549750) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one
PubChem CID116549750
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one
SMILESC=CC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C12H13NO/c1-2-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h2-6,11,13H,1,7-8H2
InChIKeyBSCRYIVHFBCBGU-UHFFFAOYSA-N
XLogP1.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-en-1-one
CID 116549670
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4962026
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one
CID 116549717
chloro 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 174797587
(3R)-N',N'-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
CID 83021398
cyclopentyl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 68917458
cyclobutyl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 116549860
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one
CID 116549661
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
cyclohexyl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 116549688
(3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103287323

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one (CID 116549750) is 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one is C=CC(=O)C1Cc2ccccc2CN1.
What is the InChIKey of 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one?
The InChIKey is BSCRYIVHFBCBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h2-6,11,13H,1,7-8H2.
What are the key properties of 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one?
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one has a molecular weight of 187.24 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydroisoquinolin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 116549750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).