2-(2-nitrophenyl)dibenzothiophene

C18H11NO2S — CID 66585334

IUPAC2-(2-nitrophenyl)dibenzothiophene
SMILESO=[N+]([O-])c1ccccc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C18H11NO2S/c20-19(21)16-7-3-1-5-13(16)12-9-10-18-15(11-12)14-6-2-4-8-17(14)22-18/h1-11H
InChIKeyOQLDLSLADLFFRW-UHFFFAOYSA-N
MW305.36 g/mol
LogP5.63
Rot. Bonds2

About 2-(2-nitrophenyl)dibenzothiophene

2-(2-nitrophenyl)dibenzothiophene (PubChem CID 66585334) has the molecular formula C18H11NO2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-(2-nitrophenyl)dibenzothiophene.

Molecular Properties

Compound Name2-(2-nitrophenyl)dibenzothiophene
PubChem CID66585334
Molecular FormulaC18H11NO2S
Molecular Weight305.36 g/mol
Exact Mass305.05
IUPAC Name2-(2-nitrophenyl)dibenzothiophene
SMILESO=[N+]([O-])c1ccccc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C18H11NO2S/c20-19(21)16-7-3-1-5-13(16)12-9-10-18-15(11-12)14-6-2-4-8-17(14)22-18/h1-11H
InChIKeyOQLDLSLADLFFRW-UHFFFAOYSA-N
XLogP5.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.36
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene
CID 118909204
3,6-bis(2-nitrophenyl)-9H-carbazole
CID 129277402
2,5-di(dibenzothiophen-2-yl)benzene-1,4-diol
CID 169075776
2-(7-bromo-9H-fluoren-2-yl)dibenzothiophene;2-[4-(4-bromo-2-nitrophenyl)phenyl]dibenzothiophene;triphenylphosphane
CID 159107744
2,8-bis(2-phenylphenyl)dibenzothiophene
CID 58971386
3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile
CID 122433644
2-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene
CID 138665918
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 170267909
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
18-(2-nitrophenyl)-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 118326895
4-(5-bromo-2-nitrophenyl)dibenzothiophene
CID 67700465
2-(9-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25,27,29,31,33,35-octadecaenyl)dibenzothiophene
CID 134428982

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)dibenzothiophene?
The IUPAC name of 2-(2-nitrophenyl)dibenzothiophene (CID 66585334) is 2-(2-nitrophenyl)dibenzothiophene.
What is the SMILES notation for 2-(2-nitrophenyl)dibenzothiophene?
The canonical SMILES for 2-(2-nitrophenyl)dibenzothiophene is O=[N+]([O-])c1ccccc1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 2-(2-nitrophenyl)dibenzothiophene?
The InChIKey is OQLDLSLADLFFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO2S/c20-19(21)16-7-3-1-5-13(16)12-9-10-18-15(11-12)14-6-2-4-8-17(14)22-18/h1-11H.
What are the key properties of 2-(2-nitrophenyl)dibenzothiophene?
2-(2-nitrophenyl)dibenzothiophene has a molecular weight of 305.36 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)dibenzothiophene is sourced from PubChem (CID 66585334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).