3,4-dihydro-5-methyl-1(2H)-isoquinolinone
Basic information
- CAS
129075-56-5- Standard SMILES
Cc1cccc2c1CCNC2=O- InChIKey
RLLZPXDJYADIEU-UHFFFAOYSA-N- Molecular formula
- C10H11NO
- Average molar mass
- 161.2 g/mol
- Monoisotopic mass
- 161.08406397
Overview
3,4-dihydro-5-methylisoquinolinone is a member of isoquinolines.
Names & identifiers
- Preferred name
- 3,4-dihydro-5-methyl-1(2H)-isoquinolinone
- IUPAC
- 5-methyl-3,4-dihydro-2H-isoquinolin-1-one
- English name
- 1(2H)-Isoquinolinone, 3,4-dihydro-5-methyl-
- Molecular formula
- C10H11NO
- Molecular weight
- 161.2
Names & synonyms
129075-56-53,4-Dihydro-5-methyl-1(2H)-isoquinolinone1(2H)-Isoquinolinone, 3,4-dihydro-5-methyl-DTXSID20156053RefChem:486181DTXCID40785445-methyl-3,4-dihydroisoquinolin-1(2H)-onePD-1287633,4-DIHYDRO-5-METHYL-ISOQUINOLINONE5-methyl-3,4-dihydro-2H-isoquinolin-1-oneMFCD00890474FI8AN8XP0W
Show more names
5-methyl-3,4-dihydroisoquinoline-1-one3,4-Dihydro-5-methoxyisoquinolin-1(2H)one5-Methyl-1,2,3,4-tetrahydroisoquinolin-1-one
CHEMBL125200PD128763CHEBI:419283,4-dihydro-5-methylisoquinolinonePD 128763RLLZPXDJYADIEU-UHFFFAOYSA-Ndihydroisoquinolinone, 1UNII-FI8AN8XP0W
Database identifiers
- CAS
129075-56-5- PubChem CID
- 148140
- DTXSID
DTXSID20156053- ChEMBL
CHEMBL125200- ChEBI
CHEBI:41928- UNII
- FI8AN8XP0W
- EC Number
- 197-239-7
- Nikkaji
- J602.777F
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 190
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 413.8 · 413.8±45.0 °C(Predicted)
- Density
- 1.111 · 1.111
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 15.12 · 15.12±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 AN8XP0W · FI8AN8XP0W
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 3,4-dihydro-5-methylisoquinolinone is a member of isoquinolines.
Related reactions
2 records
Compound notes
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