2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium

C13H15F3N3O3+ — CID 139597704

IUPAC2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium
SMILESCCC[n+]1c(CC)n(O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c21
InChIInChI=1S/C13H15F3N3O3/c1-3-5-17-11(4-2)18(20)9-6-8(13(14,15)16)7-10(12(9)17)19(21)22/h6-7,20H,3-5H2,1-2H3/q+1
InChIKeyLLYPKQSWTCIDGB-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.07
Rot. Bonds4

About 2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium

2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium (PubChem CID 139597704) has the molecular formula C13H15F3N3O3+ and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium.

Molecular Properties

Compound Name2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium
PubChem CID139597704
Molecular FormulaC13H15F3N3O3+
Molecular Weight318.28 g/mol
Exact Mass318.11
IUPAC Name2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium
SMILESCCC[n+]1c(CC)n(O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c21
InChIInChI=1S/C13H15F3N3O3/c1-3-5-17-11(4-2)18(20)9-6-8(13(14,15)16)7-10(12(9)17)19(21)22/h6-7,20H,3-5H2,1-2H3/q+1
InChIKeyLLYPKQSWTCIDGB-UHFFFAOYSA-N
XLogP3.07
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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'}

Analyze 2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium?
The IUPAC name of 2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium (CID 139597704) is 2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium.
What is the SMILES notation for 2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium?
The canonical SMILES for 2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium is CCC[n+]1c(CC)n(O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c21.
What is the InChIKey of 2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium?
The InChIKey is LLYPKQSWTCIDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N3O3/c1-3-5-17-11(4-2)18(20)9-6-8(13(14,15)16)7-10(12(9)17)19(21)22/h6-7,20H,3-5H2,1-2H3/q+1.
What are the key properties of 2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium?
2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium has a molecular weight of 318.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-hydroxy-4-nitro-3-propyl-6-(trifluoromethyl)benzimidazol-3-ium is sourced from PubChem (CID 139597704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).