5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide

C12H9IN4O4 — CID 163333090

IUPAC5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide
SMILESC[n+]1c2ccc([N+](=O)[O-])cc2n2cc([N+](=O)[O-])ccc21.[I-]
InChIInChI=1S/C12H9N4O4.HI/c1-13-10-4-2-8(15(17)18)6-11(10)14-7-9(16(19)20)3-5-12(13)14;/h2-7H,1H3;1H/q+1;/p-1
InChIKeyWRSOJNLNZFXBEJ-UHFFFAOYSA-M
MW400.13 g/mol
LogP-1.26
Rot. Bonds2

About 5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide

5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide (PubChem CID 163333090) has the molecular formula C12H9IN4O4 and a molecular weight of 400.13 g/mol. Its IUPAC name is 5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide.

Molecular Properties

Compound Name5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide
PubChem CID163333090
Molecular FormulaC12H9IN4O4
Molecular Weight400.13 g/mol
Exact Mass399.97
IUPAC Name5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide
SMILESC[n+]1c2ccc([N+](=O)[O-])cc2n2cc([N+](=O)[O-])ccc21.[I-]
InChIInChI=1S/C12H9N4O4.HI/c1-13-10-4-2-8(15(17)18)6-11(10)14-7-9(16(19)20)3-5-12(13)14;/h2-7H,1H3;1H/q+1;/p-1
InChIKeyWRSOJNLNZFXBEJ-UHFFFAOYSA-M
XLogP-1.26
TPSA94.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.13
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1,2,3-trimethyl-5-nitrobenzimidazol-1-ium
CID 101101560
3-(2-chloroacetyl)-1-methyl-6-nitroimidazo[1,2-a]pyridin-1-ium-2-olate
CID 613190
10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium
CID 177117652
1-hydroxy-6-nitroindol-2-ol
CID 91576861
1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile
CID 160992721
9-methoxy-3,6-dinitrocarbazole
CID 155908521
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
2-methyl-6-nitroimidazo[1,2-a]pyridine-3-carboxylic acid
CID 12872601
2-methyl-6-nitroimidazo[2,1-b][1,3]benzothiazole
CID 137320011
methanesulfonate;1-methyl-7-nitroquinolin-1-ium
CID 138858078
10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide
CID 164611367
3-methyl-6-nitroimidazo[1,5-a]pyridine-1-carboxylic acid
CID 84740352

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide?
The IUPAC name of 5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide (CID 163333090) is 5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide.
What is the SMILES notation for 5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide?
The canonical SMILES for 5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide is C[n+]1c2ccc([N+](=O)[O-])cc2n2cc([N+](=O)[O-])ccc21.[I-].
What is the InChIKey of 5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide?
The InChIKey is WRSOJNLNZFXBEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9N4O4.HI/c1-13-10-4-2-8(15(17)18)6-11(10)14-7-9(16(19)20)3-5-12(13)14;/h2-7H,1H3;1H/q+1;/p-1.
What are the key properties of 5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide?
5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide has a molecular weight of 400.13 g/mol, XLogP of -1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide is sourced from PubChem (CID 163333090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).