1,2,3-trimethyl-5-nitrobenzimidazol-1-ium

C10H12N3O2+ — CID 101101560

IUPAC1,2,3-trimethyl-5-nitrobenzimidazol-1-ium
SMILESCc1n(C)c2cc([N+](=O)[O-])ccc2[n+]1C
InChIInChI=1S/C10H12N3O2/c1-7-11(2)9-5-4-8(13(14)15)6-10(9)12(7)3/h4-6H,1-3H3/q+1
InChIKeyXPVYHBZVGGSXJX-UHFFFAOYSA-N
MW206.22 g/mol
LogP1.22
Rot. Bonds1

About 1,2,3-trimethyl-5-nitrobenzimidazol-1-ium

1,2,3-trimethyl-5-nitrobenzimidazol-1-ium (PubChem CID 101101560) has the molecular formula C10H12N3O2+ and a molecular weight of 206.22 g/mol. Its IUPAC name is 1,2,3-trimethyl-5-nitrobenzimidazol-1-ium.

Molecular Properties

Compound Name1,2,3-trimethyl-5-nitrobenzimidazol-1-ium
PubChem CID101101560
Molecular FormulaC10H12N3O2+
Molecular Weight206.22 g/mol
Exact Mass206.09
IUPAC Name1,2,3-trimethyl-5-nitrobenzimidazol-1-ium
SMILESCc1n(C)c2cc([N+](=O)[O-])ccc2[n+]1C
InChIInChI=1S/C10H12N3O2/c1-7-11(2)9-5-4-8(13(14)15)6-10(9)12(7)3/h4-6H,1-3H3/q+1
InChIKeyXPVYHBZVGGSXJX-UHFFFAOYSA-N
XLogP1.22
TPSA51.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
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

5-methyl-2,8-dinitropyrido[1,2-a]benzimidazol-5-ium iodide
CID 163333090
1,2-dimethyl-6-nitroindole-3-carboxylic acid
CID 105493943
1-methyl-6-nitroindole-2-carbaldehyde
CID 105455916
10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium
CID 177117652
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
CID 802576
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1-methyl-3-nitrobenzene
CID 7422
(NE)-N-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]hydroxylamine
CID 6872352
1-methyl-6-nitro-2-(trifluoromethyl)benzimidazole
CID 67283381
9-methyl-6-nitrocarbazole-3-carbaldehyde
CID 23559399

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-5-nitrobenzimidazol-1-ium?
The IUPAC name of 1,2,3-trimethyl-5-nitrobenzimidazol-1-ium (CID 101101560) is 1,2,3-trimethyl-5-nitrobenzimidazol-1-ium.
What is the SMILES notation for 1,2,3-trimethyl-5-nitrobenzimidazol-1-ium?
The canonical SMILES for 1,2,3-trimethyl-5-nitrobenzimidazol-1-ium is Cc1n(C)c2cc([N+](=O)[O-])ccc2[n+]1C.
What is the InChIKey of 1,2,3-trimethyl-5-nitrobenzimidazol-1-ium?
The InChIKey is XPVYHBZVGGSXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N3O2/c1-7-11(2)9-5-4-8(13(14)15)6-10(9)12(7)3/h4-6H,1-3H3/q+1.
What are the key properties of 1,2,3-trimethyl-5-nitrobenzimidazol-1-ium?
1,2,3-trimethyl-5-nitrobenzimidazol-1-ium has a molecular weight of 206.22 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-5-nitrobenzimidazol-1-ium is sourced from PubChem (CID 101101560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).