1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide

C15H14IN3O2 — CID 44659765

IUPAC1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2)[n+](C)c2ccccc21.[I-]
InChIInChI=1S/C15H14N3O2.HI/c1-16-13-5-3-4-6-14(13)17(2)15(16)11-7-9-12(10-8-11)18(19)20;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyYKOAPIYJGNRMCE-UHFFFAOYSA-M
MW395.20 g/mol
LogP-0.42
Rot. Bonds2

About 1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide

1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide (PubChem CID 44659765) has the molecular formula C15H14IN3O2 and a molecular weight of 395.20 g/mol. Its IUPAC name is 1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide.

Molecular Properties

Compound Name1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide
PubChem CID44659765
Molecular FormulaC15H14IN3O2
Molecular Weight395.20 g/mol
Exact Mass395.01
IUPAC Name1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2)[n+](C)c2ccccc21.[I-]
InChIInChI=1S/C15H14N3O2.HI/c1-16-13-5-3-4-6-14(13)17(2)15(16)11-7-9-12(10-8-11)18(19)20;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyYKOAPIYJGNRMCE-UHFFFAOYSA-M
XLogP-0.42
TPSA51.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide?
The IUPAC name of 1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide (CID 44659765) is 1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide.
What is the SMILES notation for 1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide?
The canonical SMILES for 1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide is Cn1c(-c2ccc([N+](=O)[O-])cc2)[n+](C)c2ccccc21.[I-].
What is the InChIKey of 1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide?
The InChIKey is YKOAPIYJGNRMCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N3O2.HI/c1-16-13-5-3-4-6-14(13)17(2)15(16)11-7-9-12(10-8-11)18(19)20;/h3-10H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide?
1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide has a molecular weight of 395.20 g/mol, XLogP of -0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(4-nitrophenyl)benzimidazol-3-ium iodide is sourced from PubChem (CID 44659765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).