5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole

C8H5Br2N3O2 — CID 10782983

IUPAC5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole
SMILESCc1nc2c([N+](=O)[O-])c(Br)c(Br)cc2[nH]1
InChIInChI=1S/C8H5Br2N3O2/c1-3-11-5-2-4(9)6(10)8(13(14)15)7(5)12-3/h2H,1H3,(H,11,12)
InChIKeyYTVJLBKSWJOFNZ-UHFFFAOYSA-N
MW334.96 g/mol
LogP3.30
Rot. Bonds1

About 5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole

5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole (PubChem CID 10782983) has the molecular formula C8H5Br2N3O2 and a molecular weight of 334.96 g/mol. Its IUPAC name is 5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole
PubChem CID10782983
Molecular FormulaC8H5Br2N3O2
Molecular Weight334.96 g/mol
Exact Mass332.87
IUPAC Name5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole
SMILESCc1nc2c([N+](=O)[O-])c(Br)c(Br)cc2[nH]1
InChIInChI=1S/C8H5Br2N3O2/c1-3-11-5-2-4(9)6(10)8(13(14)15)7(5)12-3/h2H,1H3,(H,11,12)
InChIKeyYTVJLBKSWJOFNZ-UHFFFAOYSA-N
XLogP3.30
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.96
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole?
The IUPAC name of 5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole (CID 10782983) is 5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole.
What is the SMILES notation for 5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole?
The canonical SMILES for 5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole is Cc1nc2c([N+](=O)[O-])c(Br)c(Br)cc2[nH]1.
What is the InChIKey of 5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole?
The InChIKey is YTVJLBKSWJOFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2N3O2/c1-3-11-5-2-4(9)6(10)8(13(14)15)7(5)12-3/h2H,1H3,(H,11,12).
What are the key properties of 5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole?
5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole has a molecular weight of 334.96 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole is sourced from PubChem (CID 10782983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).