4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole

C9H5N5O3S — CID 11323005

IUPAC4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(Sc2ncc[nH]2)c2nonc12
InChIInChI=1S/C9H5N5O3S/c15-14(16)5-1-2-6(8-7(5)12-17-13-8)18-9-10-3-4-11-9/h1-4H,(H,10,11)
InChIKeyIOQRNKVCTRCHFA-UHFFFAOYSA-N
MW263.24 g/mol
LogP2.01
Rot. Bonds3

About 4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole

4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole (PubChem CID 11323005) has the molecular formula C9H5N5O3S and a molecular weight of 263.24 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole
PubChem CID11323005
Molecular FormulaC9H5N5O3S
Molecular Weight263.24 g/mol
Exact Mass263.01
IUPAC Name4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(Sc2ncc[nH]2)c2nonc12
InChIInChI=1S/C9H5N5O3S/c15-14(16)5-1-2-6(8-7(5)12-17-13-8)18-9-10-3-4-11-9/h1-4H,(H,10,11)
InChIKeyIOQRNKVCTRCHFA-UHFFFAOYSA-N
XLogP2.01
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
[2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol
CID 107783436
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
2-chloro-6-(1H-imidazol-2-ylsulfanyl)-7-nitroquinoxaline
CID 150227781
4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine
CID 143111001
4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol
CID 142947198
(1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107783427
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline
CID 107784897
6-(1H-imidazol-2-ylsulfanyl)-5-nitropyridine-3-carboxylic acid
CID 107779186
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
CID 159002518
CID 177457624
CID 177457624

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole (CID 11323005) is 4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1ccc(Sc2ncc[nH]2)c2nonc12.
What is the InChIKey of 4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole?
The InChIKey is IOQRNKVCTRCHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N5O3S/c15-14(16)5-1-2-6(8-7(5)12-17-13-8)18-9-10-3-4-11-9/h1-4H,(H,10,11).
What are the key properties of 4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole?
4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole has a molecular weight of 263.24 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 11323005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).