4,7-dinitro-1H-benzimidazole

C7H4N4O4 — CID 119091833

IUPAC4,7-dinitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc([N+](=O)[O-])c2[nH]cnc12
InChIInChI=1S/C7H4N4O4/c12-10(13)4-1-2-5(11(14)15)7-6(4)8-3-9-7/h1-3H,(H,8,9)
InChIKeyQRQAGCWSRPQRNK-UHFFFAOYSA-N
MW208.13 g/mol
LogP1.38
Rot. Bonds2

About 4,7-dinitro-1H-benzimidazole

4,7-dinitro-1H-benzimidazole (PubChem CID 119091833) has the molecular formula C7H4N4O4 and a molecular weight of 208.13 g/mol. Its IUPAC name is 4,7-dinitro-1H-benzimidazole.

Molecular Properties

Compound Name4,7-dinitro-1H-benzimidazole
PubChem CID119091833
Molecular FormulaC7H4N4O4
Molecular Weight208.13 g/mol
Exact Mass208.02
IUPAC Name4,7-dinitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc([N+](=O)[O-])c2[nH]cnc12
InChIInChI=1S/C7H4N4O4/c12-10(13)4-1-2-5(11(14)15)7-6(4)8-3-9-7/h1-3H,(H,8,9)
InChIKeyQRQAGCWSRPQRNK-UHFFFAOYSA-N
XLogP1.38
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3H-benzimidazol-4-ol
CID 130770665
4,7-dichloro-6-nitro-1H-benzimidazole
CID 95909581
4,7-diiodo-5,6-dinitro-1H-benzimidazole
CID 132518741
7-nitro-4-piperidin-1-yl-3H-imidazo[4,5-c]pyridine
CID 15366272
4,7-dinitro-2H-benzotriazole
CID 54319685
5-nitro-1H-benzimidazole-4-sulfonyl chloride
CID 131479443
8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one
CID 174637819
aminophosphonic acid;4-nitro-1H-benzimidazole
CID 66650456
6-methyl-4-nitro-1H-benzimidazole
CID 46707907
5-chloro-7-nitro-1H-imidazo[4,5-b]pyridine
CID 5375533
7-bromo-3-nitro-1H-pyrrolo[3,2-b]pyridine
CID 53413145
4-bromo-5-fluoro-6-nitro-1H-benzimidazole
CID 162773242

Frequently Asked Questions

What is the IUPAC name of 4,7-dinitro-1H-benzimidazole?
The IUPAC name of 4,7-dinitro-1H-benzimidazole (CID 119091833) is 4,7-dinitro-1H-benzimidazole.
What is the SMILES notation for 4,7-dinitro-1H-benzimidazole?
The canonical SMILES for 4,7-dinitro-1H-benzimidazole is O=[N+]([O-])c1ccc([N+](=O)[O-])c2[nH]cnc12.
What is the InChIKey of 4,7-dinitro-1H-benzimidazole?
The InChIKey is QRQAGCWSRPQRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O4/c12-10(13)4-1-2-5(11(14)15)7-6(4)8-3-9-7/h1-3H,(H,8,9).
What are the key properties of 4,7-dinitro-1H-benzimidazole?
4,7-dinitro-1H-benzimidazole has a molecular weight of 208.13 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dinitro-1H-benzimidazole is sourced from PubChem (CID 119091833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).