4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole

C12H7N3O3S — CID 71575342

IUPAC4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(Sc2ccccc2)ccc2nonc12
InChIInChI=1S/C12H7N3O3S/c16-15(17)12-10(19-8-4-2-1-3-5-8)7-6-9-11(12)14-18-13-9/h1-7H
InChIKeyYXTIPQZGCOAFKW-UHFFFAOYSA-N
MW273.27 g/mol
LogP3.28
Rot. Bonds3

About 4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole

4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole (PubChem CID 71575342) has the molecular formula C12H7N3O3S and a molecular weight of 273.27 g/mol. Its IUPAC name is 4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole
PubChem CID71575342
Molecular FormulaC12H7N3O3S
Molecular Weight273.27 g/mol
Exact Mass273.02
IUPAC Name4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(Sc2ccccc2)ccc2nonc12
InChIInChI=1S/C12H7N3O3S/c16-15(17)12-10(19-8-4-2-1-3-5-8)7-6-9-11(12)14-18-13-9/h1-7H
InChIKeyYXTIPQZGCOAFKW-UHFFFAOYSA-N
XLogP3.28
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitro-5-(2-phenyl-4,5-dihydroimidazol-1-yl)-2,1,3-benzoxadiazole
CID 4271792
N-methyl-2-nitro-3-phenylsulfanylaniline
CID 80887578
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene
CID 2741246
N-(2-chloro-3-pyridinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 126478981
5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole
CID 158803345
N-ethyl-2-nitro-3-phenylsulfanylaniline
CID 80886937
2-bromo-3-methyl-1-nitro-4-phenylsulfanylbenzene
CID 167576876
5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole
CID 158489772
5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole
CID 71575345
N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine
CID 3749056
8-nitro-5-phenylsulfanylisoquinoline
CID 55346671

Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole (CID 71575342) is 4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole is O=[N+]([O-])c1c(Sc2ccccc2)ccc2nonc12.
What is the InChIKey of 4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole?
The InChIKey is YXTIPQZGCOAFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O3S/c16-15(17)12-10(19-8-4-2-1-3-5-8)7-6-9-11(12)14-18-13-9/h1-7H.
What are the key properties of 4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole?
4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole has a molecular weight of 273.27 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 71575342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).