2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole

C12H9N4O2+ — CID 102064083

IUPAC2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc[n+](-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C12H9N4O2/c17-16(18)9-5-7-15(8-6-9)12-13-10-3-1-2-4-11(10)14-12/h1-8H,(H,13,14)/q+1
InChIKeyZWVAORFTEGKIBO-UHFFFAOYSA-N
MW241.23 g/mol
LogP1.75
Rot. Bonds2

About 2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole

2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole (PubChem CID 102064083) has the molecular formula C12H9N4O2+ and a molecular weight of 241.23 g/mol. Its IUPAC name is 2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole
PubChem CID102064083
Molecular FormulaC12H9N4O2+
Molecular Weight241.23 g/mol
Exact Mass241.07
IUPAC Name2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc[n+](-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C12H9N4O2/c17-16(18)9-5-7-15(8-6-9)12-13-10-3-1-2-4-11(10)14-12/h1-8H,(H,13,14)/q+1
InChIKeyZWVAORFTEGKIBO-UHFFFAOYSA-N
XLogP1.75
TPSA75.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 51.75
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'}

Analyze 2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole
CID 102064093
2-pyridin-1-ium-1-yl-1H-benzimidazole chloride
CID 44662651
2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate
CID 71351719
N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine
CID 58577716
2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259
2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 3749366
N'-(1H-benzimidazol-2-yl)-4-nitrobenzohydrazide
CID 66552728
2-(3-chloro-5-nitrophenyl)-1H-benzimidazole
CID 168553569
3-(3-nitrophenyl)-1H-quinoxalin-2-one
CID 129286598
2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674056
5-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)thiadiazole
CID 135550075
3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-1H-quinoxalin-2-one
CID 135778352

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole?
The IUPAC name of 2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole (CID 102064083) is 2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole is O=[N+]([O-])c1cc[n+](-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole?
The InChIKey is ZWVAORFTEGKIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N4O2/c17-16(18)9-5-7-15(8-6-9)12-13-10-3-1-2-4-11(10)14-12/h1-8H,(H,13,14)/q+1.
What are the key properties of 2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole?
2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole has a molecular weight of 241.23 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole is sourced from PubChem (CID 102064083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).