6-methyl-4-nitro-1H-benzimidazole

C8H7N3O2 — CID 46707907

IUPAC6-methyl-4-nitro-1H-benzimidazole
SMILESCc1cc([N+](=O)[O-])c2nc[nH]c2c1
InChIInChI=1S/C8H7N3O2/c1-5-2-6-8(10-4-9-6)7(3-5)11(12)13/h2-4H,1H3,(H,9,10)
InChIKeyLZGGIVJGTACOLD-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.78
Rot. Bonds1

About 6-methyl-4-nitro-1H-benzimidazole

6-methyl-4-nitro-1H-benzimidazole (PubChem CID 46707907) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 6-methyl-4-nitro-1H-benzimidazole.

Molecular Properties

Compound Name6-methyl-4-nitro-1H-benzimidazole
PubChem CID46707907
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name6-methyl-4-nitro-1H-benzimidazole
SMILESCc1cc([N+](=O)[O-])c2nc[nH]c2c1
InChIInChI=1S/C8H7N3O2/c1-5-2-6-8(10-4-9-6)7(3-5)11(12)13/h2-4H,1H3,(H,9,10)
InChIKeyLZGGIVJGTACOLD-UHFFFAOYSA-N
XLogP1.78
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.78
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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Related Compounds

7-nitro-3H-benzimidazole-5-carbonitrile
CID 130772161
4-bromo-5-fluoro-6-nitro-1H-benzimidazole
CID 162773242
5-nitro-1H-benzimidazole-4-sulfonyl chloride
CID 131479443
6-nitro-1H-benzimidazole-5-sulfonyl chloride
CID 137214254
aminophosphonic acid;4-nitro-1H-benzimidazole
CID 66650456
N-(2,4-dimethyl-6-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 18847586
4,7-dinitro-1H-benzimidazole
CID 119091833
6-methyl-1H-benzimidazole;2-nitro-1H-imidazole
CID 159525910
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
4-chloro-6-methyl-8-nitroquinoline
CID 19592802
6-bromo-8-nitro-3H-quinazolin-4-one
CID 137317043
5-methyl-7-nitro-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 165130537

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-nitro-1H-benzimidazole?
The IUPAC name of 6-methyl-4-nitro-1H-benzimidazole (CID 46707907) is 6-methyl-4-nitro-1H-benzimidazole.
What is the SMILES notation for 6-methyl-4-nitro-1H-benzimidazole?
The canonical SMILES for 6-methyl-4-nitro-1H-benzimidazole is Cc1cc([N+](=O)[O-])c2nc[nH]c2c1.
What is the InChIKey of 6-methyl-4-nitro-1H-benzimidazole?
The InChIKey is LZGGIVJGTACOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c1-5-2-6-8(10-4-9-6)7(3-5)11(12)13/h2-4H,1H3,(H,9,10).
What are the key properties of 6-methyl-4-nitro-1H-benzimidazole?
6-methyl-4-nitro-1H-benzimidazole has a molecular weight of 177.16 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-nitro-1H-benzimidazole is sourced from PubChem (CID 46707907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).