2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid

C10H11ClN4O4S2Si — CID 141167292

IUPAC2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid
SMILESC[Si](C)(C)SSc1c([N+](=O)[O-])cc(C(=O)O)c(N=[N+]=[N-])c1Cl
InChIInChI=1S/C10H11ClN4O4S2Si/c1-22(2,3)21-20-9-6(15(18)19)4-5(10(16)17)8(7(9)11)13-14-12/h4H,1-3H3,(H,16,17)
InChIKeyZTNCFZOTUQZFKZ-UHFFFAOYSA-N
MW378.90 g/mol
LogP5.46
Rot. Bonds6

About 2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid

2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid (PubChem CID 141167292) has the molecular formula C10H11ClN4O4S2Si and a molecular weight of 378.90 g/mol. Its IUPAC name is 2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid.

Molecular Properties

Compound Name2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid
PubChem CID141167292
Molecular FormulaC10H11ClN4O4S2Si
Molecular Weight378.90 g/mol
Exact Mass377.97
IUPAC Name2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid
SMILESC[Si](C)(C)SSc1c([N+](=O)[O-])cc(C(=O)O)c(N=[N+]=[N-])c1Cl
InChIInChI=1S/C10H11ClN4O4S2Si/c1-22(2,3)21-20-9-6(15(18)19)4-5(10(16)17)8(7(9)11)13-14-12/h4H,1-3H3,(H,16,17)
InChIKeyZTNCFZOTUQZFKZ-UHFFFAOYSA-N
XLogP5.46
TPSA129.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.90
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-azido-3-nitrobenzoic acid
CID 136655529
2-azido-4-chloro-5-nitrophenol
CID 151690041
3-azido-4-methyl-5-nitrobenzoic acid
CID 169326362
2-azido-1,3-dichloro-4-nitrobenzene
CID 151668211
4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid
CID 163407322
2-azido-1-chloro-3-nitro-5-(trifluoromethyl)benzene
CID 152639889
3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
CID 139932551
5-nitrobenzene-1,2,3,4-tetracarboxylic acid
CID 21485314
2-chloro-5-nitrofuran-3-carboxylic acid
CID 83818108
5-bromo-2-chloro-3-nitrobenzoic acid
CID 22403367
3,4-difluoro-2-methyl-5-nitrobenzoic acid
CID 143382870
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491

Frequently Asked Questions

What is the IUPAC name of 2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid?
The IUPAC name of 2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid (CID 141167292) is 2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid.
What is the SMILES notation for 2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid?
The canonical SMILES for 2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid is C[Si](C)(C)SSc1c([N+](=O)[O-])cc(C(=O)O)c(N=[N+]=[N-])c1Cl.
What is the InChIKey of 2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid?
The InChIKey is ZTNCFZOTUQZFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O4S2Si/c1-22(2,3)21-20-9-6(15(18)19)4-5(10(16)17)8(7(9)11)13-14-12/h4H,1-3H3,(H,16,17).
What are the key properties of 2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid?
2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid has a molecular weight of 378.90 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid is sourced from PubChem (CID 141167292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).