1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline

C11H15NO2 — CID 142046783

IUPAC1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline
SMILESCN1CCc2ccccc2C1(C)OO
InChIInChI=1S/C11H15NO2/c1-11(14-13)10-6-4-3-5-9(10)7-8-12(11)2/h3-6,13H,7-8H2,1-2H3
InChIKeyYQSSWRXMDOIVLN-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.84
Rot. Bonds1

About 1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline

1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline (PubChem CID 142046783) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline
PubChem CID142046783
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline
SMILESCN1CCc2ccccc2C1(C)OO
InChIInChI=1S/C11H15NO2/c1-11(14-13)10-6-4-3-5-9(10)7-8-12(11)2/h3-6,13H,7-8H2,1-2H3
InChIKeyYQSSWRXMDOIVLN-UHFFFAOYSA-N
XLogP1.84
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(1,2-dimethyl-3,4-dihydroisoquinolin-1-yl)methyl-trimethylsilane
CID 10083330
3,5,5-trimethyl-2,4-dihydro-1H-3-benzazepine
CID 58529230
2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
CID 166408913
diethyl 2-[(5S)-5-amino-3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-yl]-2-methylpropanedioate
CID 69038191
3-methyl-3-propyl-1,2-dihydroindene
CID 145156021
1-methyl-4-(2-propyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridine
CID 21474138
1-(3-bromopropyl)-1-methyl-3,4-dihydronaphthalen-2-one
CID 21410150
2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
CID 29730
1-(azetidin-1-yl)-2-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)ethanone
CID 122159359
2-(1,2-dimethyl-3H-isoindol-1-yl)ethanol
CID 86069695
1-methyl-1-propan-2-yl-3,4-dihydronaphthalen-2-one
CID 170601933
1-methyl-1-(3-oxobutyl)-3,4-dihydronaphthalen-2-one
CID 15148757

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline?
The IUPAC name of 1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline (CID 142046783) is 1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline?
The canonical SMILES for 1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline is CN1CCc2ccccc2C1(C)OO.
What is the InChIKey of 1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline?
The InChIKey is YQSSWRXMDOIVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-11(14-13)10-6-4-3-5-9(10)7-8-12(11)2/h3-6,13H,7-8H2,1-2H3.
What are the key properties of 1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline?
1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline has a molecular weight of 193.25 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-1,2-dimethyl-3,4-dihydroisoquinoline is sourced from PubChem (CID 142046783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).