2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole

C13H11N4O2+ — CID 11783871

IUPAC2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole
SMILESC[n+]1cccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1
InChIInChI=1S/C13H11N4O2/c1-16-6-2-3-9(8-16)13-14-11-5-4-10(17(18)19)7-12(11)15-13/h2-8H,1H3,(H,14,15)/q+1
InChIKeyRKIJWDREMVPJDL-UHFFFAOYSA-N
MW255.26 g/mol
LogP1.96
Rot. Bonds2

About 2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole

2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole (PubChem CID 11783871) has the molecular formula C13H11N4O2+ and a molecular weight of 255.26 g/mol. Its IUPAC name is 2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole
PubChem CID11783871
Molecular FormulaC13H11N4O2+
Molecular Weight255.26 g/mol
Exact Mass255.09
IUPAC Name2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole
SMILESC[n+]1cccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1
InChIInChI=1S/C13H11N4O2/c1-16-6-2-3-9(8-16)13-14-11-5-4-10(17(18)19)7-12(11)15-13/h2-8H,1H3,(H,14,15)/q+1
InChIKeyRKIJWDREMVPJDL-UHFFFAOYSA-N
XLogP1.96
TPSA75.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.96
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
CID 151890532
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-(2-bromophenyl)-6-nitro-1H-benzimidazole
CID 43829002
2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686922
CID 145237934
CID 145237934
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine
CID 157043965
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
CID 136929754
6-nitro-2-[3-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]-1H-benzimidazole
CID 56935506

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole?
The IUPAC name of 2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole (CID 11783871) is 2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole is C[n+]1cccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1.
What is the InChIKey of 2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole?
The InChIKey is RKIJWDREMVPJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N4O2/c1-16-6-2-3-9(8-16)13-14-11-5-4-10(17(18)19)7-12(11)15-13/h2-8H,1H3,(H,14,15)/q+1.
What are the key properties of 2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole?
2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole has a molecular weight of 255.26 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole is sourced from PubChem (CID 11783871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).