4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole

C14H8N6O4S2 — CID 129046933

IUPAC4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cccc2[nH]c(SSc3nc4c([N+](=O)[O-])cccc4[nH]3)nc12
InChIInChI=1S/C14H8N6O4S2/c21-19(22)9-5-1-3-7-11(9)17-13(15-7)25-26-14-16-8-4-2-6-10(20(23)24)12(8)18-14/h1-6H,(H,15,17)(H,16,18)
InChIKeyYPQQECZBLZSIMX-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.05
Rot. Bonds5

About 4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole

4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole (PubChem CID 129046933) has the molecular formula C14H8N6O4S2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole
PubChem CID129046933
Molecular FormulaC14H8N6O4S2
Molecular Weight388.39 g/mol
Exact Mass388.00
IUPAC Name4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cccc2[nH]c(SSc3nc4c([N+](=O)[O-])cccc4[nH]3)nc12
InChIInChI=1S/C14H8N6O4S2/c21-19(22)9-5-1-3-7-11(9)17-13(15-7)25-26-14-16-8-4-2-6-10(20(23)24)12(8)18-14/h1-6H,(H,15,17)(H,16,18)
InChIKeyYPQQECZBLZSIMX-UHFFFAOYSA-N
XLogP4.05
TPSA143.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-2-phenyl-1H-benzimidazole
CID 3495719
2-ethenyl-4-nitro-1H-benzimidazole
CID 11127049
N-methyl-4-nitro-1H-benzimidazol-2-amine
CID 45077987
2-ethylsulfonyl-4-nitro-1H-benzimidazole
CID 76845867
4-nitro-N-propan-2-yl-1H-benzimidazol-2-amine
CID 10727632
ethyl 4-nitro-1H-benzimidazole-2-carboxylate
CID 141488459
2-(2-methoxyphenyl)-4-nitro-1H-benzimidazole
CID 59843298
1-ethyl-3-(4-nitro-1H-benzimidazol-2-yl)urea
CID 102320536
methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate
CID 4915276
2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 891869
S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate
CID 5056495
2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54377706

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole?
The IUPAC name of 4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole (CID 129046933) is 4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole.
What is the SMILES notation for 4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole?
The canonical SMILES for 4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole is O=[N+]([O-])c1cccc2[nH]c(SSc3nc4c([N+](=O)[O-])cccc4[nH]3)nc12.
What is the InChIKey of 4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole?
The InChIKey is YPQQECZBLZSIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N6O4S2/c21-19(22)9-5-1-3-7-11(9)17-13(15-7)25-26-14-16-8-4-2-6-10(20(23)24)12(8)18-14/h1-6H,(H,15,17)(H,16,18).
What are the key properties of 4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole?
4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole has a molecular weight of 388.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole is sourced from PubChem (CID 129046933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).