1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium chloride

C15H14ClN3O2 — CID 2867198

IUPAC1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium chloride
SMILESCn1c(-c2cccc([N+](=O)[O-])c2)[n+](C)c2ccccc21.[Cl-]
InChIInChI=1S/C15H14N3O2.ClH/c1-16-13-8-3-4-9-14(13)17(2)15(16)11-6-5-7-12(10-11)18(19)20;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyRLLVDOVEPGUKEU-UHFFFAOYSA-M
MW303.75 g/mol
LogP-0.42
Rot. Bonds2

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

1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium chloride (PubChem CID 2867198) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium chloride.

Molecular Properties

Compound Name1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium chloride
PubChem CID2867198
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium chloride
SMILESCn1c(-c2cccc([N+](=O)[O-])c2)[n+](C)c2ccccc21.[Cl-]
InChIInChI=1S/C15H14N3O2.ClH/c1-16-13-8-3-4-9-14(13)17(2)15(16)11-6-5-7-12(10-11)18(19)20;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyRLLVDOVEPGUKEU-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 ≤ 500303.75
LogP ≤ 5-0.42
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium chloride?
The IUPAC name of 1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium chloride (CID 2867198) is 1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium chloride.
What is the SMILES notation for 1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium chloride?
The canonical SMILES for 1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium chloride is Cn1c(-c2cccc([N+](=O)[O-])c2)[n+](C)c2ccccc21.[Cl-].
What is the InChIKey of 1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium chloride?
The InChIKey is RLLVDOVEPGUKEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N3O2.ClH/c1-16-13-8-3-4-9-14(13)17(2)15(16)11-6-5-7-12(10-11)18(19)20;/h3-10H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium chloride?
1,3-dimethyl-2-(3-nitrophenyl)benzimidazol-3-ium chloride has a molecular weight of 303.75 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-(3-nitrophenyl)benzimidazol-3-ium chloride is sourced from PubChem (CID 2867198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).