1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone

C12H17NO — CID 143089438

IUPAC1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone
SMILESCC(=O)C1CC2=C(C=CCC2)CN1C
InChIInChI=1S/C12H17NO/c1-9(14)12-7-10-5-3-4-6-11(10)8-13(12)2/h4,6,12H,3,5,7-8H2,1-2H3
InChIKeyXJUJALGNGVVCSV-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.93
Rot. Bonds1

About 1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone

1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone (PubChem CID 143089438) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone
PubChem CID143089438
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone
SMILESCC(=O)C1CC2=C(C=CCC2)CN1C
InChIInChI=1S/C12H17NO/c1-9(14)12-7-10-5-3-4-6-11(10)8-13(12)2/h4,6,12H,3,5,7-8H2,1-2H3
InChIKeyXJUJALGNGVVCSV-UHFFFAOYSA-N
XLogP1.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(5Z)-5-(1-methyl-4,6,7,8,9,9a-hexahydroquinolizin-3-ylidene)pentan-2-one
CID 102000982
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1-propyl-3,8,9,9a-tetrahydro-2H-benzo[de]quinolin-6-one
CID 22245841
1-Propan-2-yl-2,4,7,8-tetrahydroquinolin-3-one
CID 60067173
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CID 69048522
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CID 91480163
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CID 123375672
2-[Cyclohexa-1,5-dien-1-ylmethyl-(2-oxocyclohexyl)amino]acetonitrile
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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone?
The IUPAC name of 1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone (CID 143089438) is 1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone?
The canonical SMILES for 1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone is CC(=O)C1CC2=C(C=CCC2)CN1C.
What is the InChIKey of 1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone?
The InChIKey is XJUJALGNGVVCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9(14)12-7-10-5-3-4-6-11(10)8-13(12)2/h4,6,12H,3,5,7-8H2,1-2H3.
What are the key properties of 1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone?
1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone has a molecular weight of 191.27 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,4,5,6-tetrahydro-1H-isoquinolin-3-yl)ethanone is sourced from PubChem (CID 143089438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).