4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one

C7H4F2N2O2 — CID 71449461

IUPAC4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(F)c(F)c2n1O
InChIInChI=1S/C7H4F2N2O2/c8-3-1-2-4-6(5(3)9)11(13)7(12)10-4/h1-2,13H,(H,10,12)
InChIKeyJITGFHCMKAXFHK-UHFFFAOYSA-N
MW186.12 g/mol
LogP0.85
Rot. Bonds

About 4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one

4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one (PubChem CID 71449461) has the molecular formula C7H4F2N2O2 and a molecular weight of 186.12 g/mol. Its IUPAC name is 4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one
PubChem CID71449461
Molecular FormulaC7H4F2N2O2
Molecular Weight186.12 g/mol
Exact Mass186.02
IUPAC Name4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc(F)c(F)c2n1O
InChIInChI=1S/C7H4F2N2O2/c8-3-1-2-4-6(5(3)9)11(13)7(12)10-4/h1-2,13H,(H,10,12)
InChIKeyJITGFHCMKAXFHK-UHFFFAOYSA-N
XLogP0.85
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one?
The IUPAC name of 4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one (CID 71449461) is 4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one.
What is the SMILES notation for 4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one?
The canonical SMILES for 4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one is O=c1[nH]c2ccc(F)c(F)c2n1O.
What is the InChIKey of 4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one?
The InChIKey is JITGFHCMKAXFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2N2O2/c8-3-1-2-4-6(5(3)9)11(13)7(12)10-4/h1-2,13H,(H,10,12).
What are the key properties of 4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one?
4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one has a molecular weight of 186.12 g/mol, XLogP of 0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-hydroxy-1H-benzimidazol-2-one is sourced from PubChem (CID 71449461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).