2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium

C17H13N2O+ — CID 20784127

IUPAC2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium
SMILESc1ccc([N+]2=Nc3c(ccc4ccccc34)OC2)cc1
InChIInChI=1S/C17H13N2O/c1-2-7-14(8-3-1)19-12-20-16-11-10-13-6-4-5-9-15(13)17(16)18-19/h1-11H,12H2/q+1
InChIKeyLLVGOTHEWKQUOX-UHFFFAOYSA-N
MW261.30 g/mol
LogP4.62
Rot. Bonds1

About 2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium

2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium (PubChem CID 20784127) has the molecular formula C17H13N2O+ and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium.

Molecular Properties

Compound Name2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium
PubChem CID20784127
Molecular FormulaC17H13N2O+
Molecular Weight261.30 g/mol
Exact Mass261.10
IUPAC Name2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium
SMILESc1ccc([N+]2=Nc3c(ccc4ccccc34)OC2)cc1
InChIInChI=1S/C17H13N2O/c1-2-7-14(8-3-1)19-12-20-16-11-10-13-6-4-5-9-15(13)17(16)18-19/h1-11H,12H2/q+1
InChIKeyLLVGOTHEWKQUOX-UHFFFAOYSA-N
XLogP4.62
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 54.62
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

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CID 59790961
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
3H-benzo[f][1,4]benzoxazine;2H-benzo[h][1,4]benzoxazine;ethane;sulfanylidenephosphane
CID 160670834
hydron;13,13'-spirobi[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
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CID 159223906
14-propan-2-yl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 130249976
14-chloro-13,15-dioxa-14-phosphapentacyclo[14.8.0.03,12.04,9.019,24]tetracosa-1(16),3(12),4,6,8,10,17,19,21,23-decaene
CID 20820440
12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-amine
CID 139362841
1,2-dihydrobenzo[e][1]benzofuran;hydrate
CID 118007569
1,2-dihydrobenzo[e][1,3]benzoxazole
CID 67826426
naphtho[1,2-c]diazete
CID 54377699
(13R,15R)-13,15-diphenyl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 11733511

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium?
The IUPAC name of 2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium (CID 20784127) is 2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium.
What is the SMILES notation for 2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium?
The canonical SMILES for 2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium is c1ccc([N+]2=Nc3c(ccc4ccccc34)OC2)cc1.
What is the InChIKey of 2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium?
The InChIKey is LLVGOTHEWKQUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2O/c1-2-7-14(8-3-1)19-12-20-16-11-10-13-6-4-5-9-15(13)17(16)18-19/h1-11H,12H2/q+1.
What are the key properties of 2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium?
2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium has a molecular weight of 261.30 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium is sourced from PubChem (CID 20784127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).