2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid

C12H11Cl3N2O2 — CID 94748222

IUPAC2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid
SMILESCc1cc2nc(C(Cl)(Cl)Cl)n(CC(=O)O)c2cc1C
InChIInChI=1S/C12H11Cl3N2O2/c1-6-3-8-9(4-7(6)2)17(5-10(18)19)11(16-8)12(13,14)15/h3-4H,5H2,1-2H3,(H,18,19)
InChIKeyMGNYPHBDNISSQO-UHFFFAOYSA-N
MW321.59 g/mol
LogP3.56
Rot. Bonds2

About 2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid

2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid (PubChem CID 94748222) has the molecular formula C12H11Cl3N2O2 and a molecular weight of 321.59 g/mol. Its IUPAC name is 2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid
PubChem CID94748222
Molecular FormulaC12H11Cl3N2O2
Molecular Weight321.59 g/mol
Exact Mass319.99
IUPAC Name2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid
SMILESCc1cc2nc(C(Cl)(Cl)Cl)n(CC(=O)O)c2cc1C
InChIInChI=1S/C12H11Cl3N2O2/c1-6-3-8-9(4-7(6)2)17(5-10(18)19)11(16-8)12(13,14)15/h3-4H,5H2,1-2H3,(H,18,19)
InChIKeyMGNYPHBDNISSQO-UHFFFAOYSA-N
XLogP3.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.59
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid (CID 94748222) is 2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid is Cc1cc2nc(C(Cl)(Cl)Cl)n(CC(=O)O)c2cc1C.
What is the InChIKey of 2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid?
The InChIKey is MGNYPHBDNISSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2O2/c1-6-3-8-9(4-7(6)2)17(5-10(18)19)11(16-8)12(13,14)15/h3-4H,5H2,1-2H3,(H,18,19).
What are the key properties of 2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid?
2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid has a molecular weight of 321.59 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethyl-2-(trichloromethyl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 94748222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).