6-methyl-1H-benzimidazole;2-nitro-1H-imidazole

C11H11N5O2 — CID 159525910

IUPAC6-methyl-1H-benzimidazole;2-nitro-1H-imidazole
SMILESCc1ccc2nc[nH]c2c1.O=[N+]([O-])c1ncc[nH]1
InChIInChI=1S/C8H8N2.C3H3N3O2/c1-6-2-3-7-8(4-6)10-5-9-7;7-6(8)3-4-1-2-5-3/h2-5H,1H3,(H,9,10);1-2H,(H,4,5)
InChIKeyMCJNYQHCFMYNST-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.19
Rot. Bonds1

About 6-methyl-1H-benzimidazole;2-nitro-1H-imidazole

6-methyl-1H-benzimidazole;2-nitro-1H-imidazole (PubChem CID 159525910) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 6-methyl-1H-benzimidazole;2-nitro-1H-imidazole.

Molecular Properties

Compound Name6-methyl-1H-benzimidazole;2-nitro-1H-imidazole
PubChem CID159525910
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name6-methyl-1H-benzimidazole;2-nitro-1H-imidazole
SMILESCc1ccc2nc[nH]c2c1.O=[N+]([O-])c1ncc[nH]1
InChIInChI=1S/C8H8N2.C3H3N3O2/c1-6-2-3-7-8(4-6)10-5-9-7;7-6(8)3-4-1-2-5-3/h2-5H,1H3,(H,9,10);1-2H,(H,4,5)
InChIKeyMCJNYQHCFMYNST-UHFFFAOYSA-N
XLogP2.19
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

dibromolead;6-methyl-1H-benzimidazole
CID 175410470
methanol;2-nitro-1H-imidazole
CID 67614962
potassium 2-nitro-1H-imidazole
CID 23707816
silver 6-nitro-1H-benzimidazole
CID 19981768
potassium;6-nitro-1H-benzimidazole;bromide
CID 159548284
2-(4-methyl-2-nitrophenyl)-1H-imidazole
CID 67618498
CID 67470125
CID 67470125
6-nitro-1H-benzimidazole;sulfuric acid
CID 44725885
6-methyl-4-nitro-1H-benzimidazole
CID 46707907
CID 162726025
CID 162726025
CID 59909636
CID 59909636
2-(3H-benzimidazol-5-yliminomethyl)-4-methylphenol
CID 135988522

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1H-benzimidazole;2-nitro-1H-imidazole?
The IUPAC name of 6-methyl-1H-benzimidazole;2-nitro-1H-imidazole (CID 159525910) is 6-methyl-1H-benzimidazole;2-nitro-1H-imidazole.
What is the SMILES notation for 6-methyl-1H-benzimidazole;2-nitro-1H-imidazole?
The canonical SMILES for 6-methyl-1H-benzimidazole;2-nitro-1H-imidazole is Cc1ccc2nc[nH]c2c1.O=[N+]([O-])c1ncc[nH]1.
What is the InChIKey of 6-methyl-1H-benzimidazole;2-nitro-1H-imidazole?
The InChIKey is MCJNYQHCFMYNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2.C3H3N3O2/c1-6-2-3-7-8(4-6)10-5-9-7;7-6(8)3-4-1-2-5-3/h2-5H,1H3,(H,9,10);1-2H,(H,4,5).
What are the key properties of 6-methyl-1H-benzimidazole;2-nitro-1H-imidazole?
6-methyl-1H-benzimidazole;2-nitro-1H-imidazole has a molecular weight of 245.24 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1H-benzimidazole;2-nitro-1H-imidazole is sourced from PubChem (CID 159525910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).