4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene

C18H13NO2S — CID 145000884

IUPAC4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene
SMILESO=[N+]([O-])C1=CC=CCC1c1cccc2c1sc1ccccc12
InChIInChI=1S/C18H13NO2S/c20-19(21)16-10-3-1-6-12(16)14-8-5-9-15-13-7-2-4-11-17(13)22-18(14)15/h1-5,7-12H,6H2
InChIKeyMCNGMYPFAPDPEB-UHFFFAOYSA-N
MW307.37 g/mol
LogP5.26
Rot. Bonds2

About 4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene

4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene (PubChem CID 145000884) has the molecular formula C18H13NO2S and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene.

Molecular Properties

Compound Name4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene
PubChem CID145000884
Molecular FormulaC18H13NO2S
Molecular Weight307.37 g/mol
Exact Mass307.07
IUPAC Name4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene
SMILESO=[N+]([O-])C1=CC=CCC1c1cccc2c1sc1ccccc12
InChIInChI=1S/C18H13NO2S/c20-19(21)16-10-3-1-6-12(16)14-8-5-9-15-13-7-2-4-11-17(13)22-18(14)15/h1-5,7-12H,6H2
InChIKeyMCNGMYPFAPDPEB-UHFFFAOYSA-N
XLogP5.26
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.37
LogP ≤ 55.26
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

4-(5-Fluoro-2-nitrophenyl)dibenzothiophene
CID 90050838
2-[(E)-2-nitroprop-1-enyl]-1-benzothiophene
CID 19846316
3-(2-Methyl-2-nitropropyl)-1-benzothiophene
CID 21051084
3-(2-Nitroprop-1-enyl)-1-benzothiophene
CID 24131372
2-(2-Nitropent-1-enyl)-1-benzothiophene
CID 54083219
2-(3-Nitrosopropyl)dibenzothiophene
CID 54354246
3-(2-Nitropent-1-enyl)-1-benzothiophene
CID 54453289
2-(2-Nitroprop-1-enyl)-1-benzothiophene
CID 57166625
6-(2-Nitrophenyl)-1,2-dihydrodibenzothiophene
CID 66585237
2-(2-Nitrophenyl)dibenzo[b,d]thiophene
CID 66585334
2-(3-Nitrophenyl)dibenzothiophene
CID 66798006
2-[(Z)-2-nitroprop-1-enyl]-1-benzothiophene
CID 67887946

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene?
The IUPAC name of 4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene (CID 145000884) is 4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene.
What is the SMILES notation for 4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene?
The canonical SMILES for 4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene is O=[N+]([O-])C1=CC=CCC1c1cccc2c1sc1ccccc12.
What is the InChIKey of 4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene?
The InChIKey is MCNGMYPFAPDPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2S/c20-19(21)16-10-3-1-6-12(16)14-8-5-9-15-13-7-2-4-11-17(13)22-18(14)15/h1-5,7-12H,6H2.
What are the key properties of 4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene?
4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene has a molecular weight of 307.37 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrocyclohexa-2,4-dien-1-yl)dibenzothiophene is sourced from PubChem (CID 145000884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).