1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one

C11H11Cl3N2O2 — CID 605681

IUPAC1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)C(Cl)(Cl)Cl)ccc21
InChIInChI=1S/C11H11Cl3N2O2/c1-15-7-4-3-6(9(17)11(12,13)14)5-8(7)16(2)10(15)18/h3-5,9,17H,1-2H3
InChIKeyIFOKGQDFXHTBOY-UHFFFAOYSA-N
MW309.58 g/mol
LogP2.28
Rot. Bonds1

About 1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one

1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one (PubChem CID 605681) has the molecular formula C11H11Cl3N2O2 and a molecular weight of 309.58 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one
PubChem CID605681
Molecular FormulaC11H11Cl3N2O2
Molecular Weight309.58 g/mol
Exact Mass307.99
IUPAC Name1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(O)C(Cl)(Cl)Cl)ccc21
InChIInChI=1S/C11H11Cl3N2O2/c1-15-7-4-3-6(9(17)11(12,13)14)5-8(7)16(2)10(15)18/h3-5,9,17H,1-2H3
InChIKeyIFOKGQDFXHTBOY-UHFFFAOYSA-N
XLogP2.28
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.58
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one (CID 605681) is 1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(O)C(Cl)(Cl)Cl)ccc21.
What is the InChIKey of 1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one?
The InChIKey is IFOKGQDFXHTBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N2O2/c1-15-7-4-3-6(9(17)11(12,13)14)5-8(7)16(2)10(15)18/h3-5,9,17H,1-2H3.
What are the key properties of 1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one?
1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one has a molecular weight of 309.58 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2,2,2-trichloro-1-hydroxyethyl)benzimidazol-2-one is sourced from PubChem (CID 605681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).