4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C12H15NO2 — CID 119053854

IUPAC4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESCCC(=O)c1c2c(c[nH]c1=O)CCCC2
InChIInChI=1S/C12H15NO2/c1-2-10(14)11-9-6-4-3-5-8(9)7-13-12(11)15/h7H,2-6H2,1H3,(H,13,15)
InChIKeyXLHKXIVOJLCXGP-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.85
Rot. Bonds2

About 4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 119053854) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID119053854
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESCCC(=O)c1c2c(c[nH]c1=O)CCCC2
InChIInChI=1S/C12H15NO2/c1-2-10(14)11-9-6-4-3-5-8(9)7-13-12(11)15/h7H,2-6H2,1H3,(H,13,15)
InChIKeyXLHKXIVOJLCXGP-UHFFFAOYSA-N
XLogP1.85
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate
CID 135396047
ethyl 4,5,6,7,8,9,10,11,12,13-decahydro-2H-cyclododeca[c]pyrrole-3-carboxylate
CID 155195606
4,5,6,7-tetrahydro-2H-isoindole-1-carboxamide
CID 175882211
3-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[c]pyridine-4-carbonitrile
CID 119054196
1-(5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one
CID 14994244
1-(2,4-dimethyl-1H-pyrrol-3-yl)propan-1-one
CID 14640954
ethane;methyl 4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
CID 144811318
[(3S,4S)-4-(2-amino-2-oxoethyl)-1-(3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonyl)pyrrolidin-3-yl] benzoate
CID 155997861
3-acetyl-4,5-dimethyl-1H-pyridin-2-one
CID 14841769
2-fluoro-3-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 171787705
butan-2-one;cycloheptanone
CID 174930229
ethyl 3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
CID 71747575

Frequently Asked Questions

What is the IUPAC name of 4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 119053854) is 4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is CCC(=O)c1c2c(c[nH]c1=O)CCCC2.
What is the InChIKey of 4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is XLHKXIVOJLCXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-10(14)11-9-6-4-3-5-8(9)7-13-12(11)15/h7H,2-6H2,1H3,(H,13,15).
What are the key properties of 4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 205.26 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propanoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 119053854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).