4,7-diiodo-5,6-dinitro-1H-benzimidazole

C7H2I2N4O4 — CID 132518741

IUPAC4,7-diiodo-5,6-dinitro-1H-benzimidazole
SMILESO=[N+]([O-])c1c([N+](=O)[O-])c(I)c2[nH]cnc2c1I
InChIInChI=1S/C7H2I2N4O4/c8-2-4-5(11-1-10-4)3(9)7(13(16)17)6(2)12(14)15/h1H,(H,10,11)
InChIKeyQLYGNVDENYBJLZ-UHFFFAOYSA-N
MW459.93 g/mol
LogP2.59
Rot. Bonds2

About 4,7-diiodo-5,6-dinitro-1H-benzimidazole

4,7-diiodo-5,6-dinitro-1H-benzimidazole (PubChem CID 132518741) has the molecular formula C7H2I2N4O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is 4,7-diiodo-5,6-dinitro-1H-benzimidazole.

Molecular Properties

Compound Name4,7-diiodo-5,6-dinitro-1H-benzimidazole
PubChem CID132518741
Molecular FormulaC7H2I2N4O4
Molecular Weight459.93 g/mol
Exact Mass459.82
IUPAC Name4,7-diiodo-5,6-dinitro-1H-benzimidazole
SMILESO=[N+]([O-])c1c([N+](=O)[O-])c(I)c2[nH]cnc2c1I
InChIInChI=1S/C7H2I2N4O4/c8-2-4-5(11-1-10-4)3(9)7(13(16)17)6(2)12(14)15/h1H,(H,10,11)
InChIKeyQLYGNVDENYBJLZ-UHFFFAOYSA-N
XLogP2.59
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

4,7-dinitro-1H-benzimidazole
CID 119091833
7-nitro-3H-benzimidazol-4-ol
CID 130770665
6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid
CID 135480058
2-iodo-1,3,4,5-tetranitrobenzene
CID 13333982
4,7-dichloro-6-nitro-1H-benzimidazole
CID 95909581
7-nitro-4-piperidin-1-yl-3H-imidazo[4,5-c]pyridine
CID 15366272
6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one
CID 135894579
6-methyl-4-nitro-1H-benzimidazole
CID 46707907
5-nitro-1H-benzimidazole-4-sulfonyl chloride
CID 131479443
5-chloro-7-nitro-1H-imidazo[4,5-b]pyridine
CID 5375533
7-amino-5-methyl-3H-imidazo[4,5-c]pyridin-4-one
CID 84716966
4-iodo-3-nitro-1H-pyridin-2-one
CID 177198093

Frequently Asked Questions

What is the IUPAC name of 4,7-diiodo-5,6-dinitro-1H-benzimidazole?
The IUPAC name of 4,7-diiodo-5,6-dinitro-1H-benzimidazole (CID 132518741) is 4,7-diiodo-5,6-dinitro-1H-benzimidazole.
What is the SMILES notation for 4,7-diiodo-5,6-dinitro-1H-benzimidazole?
The canonical SMILES for 4,7-diiodo-5,6-dinitro-1H-benzimidazole is O=[N+]([O-])c1c([N+](=O)[O-])c(I)c2[nH]cnc2c1I.
What is the InChIKey of 4,7-diiodo-5,6-dinitro-1H-benzimidazole?
The InChIKey is QLYGNVDENYBJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2I2N4O4/c8-2-4-5(11-1-10-4)3(9)7(13(16)17)6(2)12(14)15/h1H,(H,10,11).
What are the key properties of 4,7-diiodo-5,6-dinitro-1H-benzimidazole?
4,7-diiodo-5,6-dinitro-1H-benzimidazole has a molecular weight of 459.93 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diiodo-5,6-dinitro-1H-benzimidazole is sourced from PubChem (CID 132518741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).