2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium

C10H12NO+ — CID 10830482

IUPAC2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium
SMILESC[N+]12CCc3ccccc3C1O2
InChIInChI=1S/C10H12NO/c1-11-7-6-8-4-2-3-5-9(8)10(11)12-11/h2-5,10H,6-7H2,1H3/q+1
InChIKeyIZKOQWQTZWIOFD-UHFFFAOYSA-N
MW162.21 g/mol
LogP1.63
Rot. Bonds

About 2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium

2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium (PubChem CID 10830482) has the molecular formula C10H12NO+ and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium.

Molecular Properties

Compound Name2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium
PubChem CID10830482
Molecular FormulaC10H12NO+
Molecular Weight162.21 g/mol
Exact Mass162.09
IUPAC Name2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium
SMILESC[N+]12CCc3ccccc3C1O2
InChIInChI=1S/C10H12NO/c1-11-7-6-8-4-2-3-5-9(8)10(11)12-11/h2-5,10H,6-7H2,1H3/q+1
InChIKeyIZKOQWQTZWIOFD-UHFFFAOYSA-N
XLogP1.63
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide
CID 23372178
[(1S,2R)-1-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]methyl-trimethylsilane
CID 10249736
(1S,2S)-1-ethyl-2-methanidyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 10103975
7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-3-ol
CID 11653122
5,7-dimethyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 123902879
(3S,4S,10bR)-3-methyl-4-oxido-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-4-ium
CID 11820207
(1R,2R)-11-methyl-14-aza-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-3,5,7,17,19,21-hexaene bromide
CID 11014501
2-ethenyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 168728590
2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylazanium
CID 7009453
3-[(1S)-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 122456651
ethane;5-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 91190032
3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 122456658

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium?
The IUPAC name of 2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium (CID 10830482) is 2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium.
What is the SMILES notation for 2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium?
The canonical SMILES for 2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium is C[N+]12CCc3ccccc3C1O2.
What is the InChIKey of 2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium?
The InChIKey is IZKOQWQTZWIOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO/c1-11-7-6-8-4-2-3-5-9(8)10(11)12-11/h2-5,10H,6-7H2,1H3/q+1.
What are the key properties of 2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium?
2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium has a molecular weight of 162.21 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,8b-dihydro-3H-oxazireno[3,2-a]isoquinolin-2-ium is sourced from PubChem (CID 10830482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).