2-methyl-3H-4,1,2-benzoxadiazin-2-ium

C8H9N2O+ — CID 20783896

IUPAC2-methyl-3H-4,1,2-benzoxadiazin-2-ium
SMILESC[N+]1=Nc2ccccc2OC1
InChIInChI=1S/C8H9N2O/c1-10-6-11-8-5-3-2-4-7(8)9-10/h2-5H,6H2,1H3/q+1
InChIKeyHVINJWIDZMVKPG-UHFFFAOYSA-N
MW149.17 g/mol
LogP1.76
Rot. Bonds

About 2-methyl-3H-4,1,2-benzoxadiazin-2-ium

2-methyl-3H-4,1,2-benzoxadiazin-2-ium (PubChem CID 20783896) has the molecular formula C8H9N2O+ and a molecular weight of 149.17 g/mol. Its IUPAC name is 2-methyl-3H-4,1,2-benzoxadiazin-2-ium.

Molecular Properties

Compound Name2-methyl-3H-4,1,2-benzoxadiazin-2-ium
PubChem CID20783896
Molecular FormulaC8H9N2O+
Molecular Weight149.17 g/mol
Exact Mass149.07
IUPAC Name2-methyl-3H-4,1,2-benzoxadiazin-2-ium
SMILESC[N+]1=Nc2ccccc2OC1
InChIInChI=1S/C8H9N2O/c1-10-6-11-8-5-3-2-4-7(8)9-10/h2-5H,6H2,1H3/q+1
InChIKeyHVINJWIDZMVKPG-UHFFFAOYSA-N
XLogP1.76
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-3H-4,1,2-benzoxadiazin-2-ium
CID 20783592
11,14,30,33-tetraoxa-2,4,21,23-tetrazapentacyclo[32.4.0.05,10.015,20.024,29]octatriaconta-1(38),2,3,5,7,9,15,17,19,21,22,24,26,28,34,36-hexadecaene
CID 129147747
13,14-diphenyl-2,5-dioxa-12,15-diazatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,12,14,16,18-octaene
CID 101367912
3H-4,1,2-benzoxadiazine;hydrochloride
CID 142105710
2,3-dihydro-1-benzofuran;ethane
CID 54441538
bromomethane;2,3-dihydro-1-benzofuran
CID 69259048
benzene;3,4-dihydro-2H-1,5-benzodioxepine;ethane
CID 159794832
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine
CID 176764050
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 13197605
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3H-4,1,2-benzoxadiazin-2-ium?
The IUPAC name of 2-methyl-3H-4,1,2-benzoxadiazin-2-ium (CID 20783896) is 2-methyl-3H-4,1,2-benzoxadiazin-2-ium.
What is the SMILES notation for 2-methyl-3H-4,1,2-benzoxadiazin-2-ium?
The canonical SMILES for 2-methyl-3H-4,1,2-benzoxadiazin-2-ium is C[N+]1=Nc2ccccc2OC1.
What is the InChIKey of 2-methyl-3H-4,1,2-benzoxadiazin-2-ium?
The InChIKey is HVINJWIDZMVKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N2O/c1-10-6-11-8-5-3-2-4-7(8)9-10/h2-5H,6H2,1H3/q+1.
What are the key properties of 2-methyl-3H-4,1,2-benzoxadiazin-2-ium?
2-methyl-3H-4,1,2-benzoxadiazin-2-ium has a molecular weight of 149.17 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3H-4,1,2-benzoxadiazin-2-ium is sourced from PubChem (CID 20783896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).