3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid

C10H8F2N2O3 — CID 55230407

IUPAC3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid
SMILESO=C(O)CCn1c(=O)[nH]c2cc(F)c(F)cc21
InChIInChI=1S/C10H8F2N2O3/c11-5-3-7-8(4-6(5)12)14(10(17)13-7)2-1-9(15)16/h3-4H,1-2H2,(H,13,17)(H,15,16)
InChIKeyHIAFYFZPJLMFGE-UHFFFAOYSA-N
MW242.18 g/mol
LogP1.08
Rot. Bonds3

About 3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid

3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid (PubChem CID 55230407) has the molecular formula C10H8F2N2O3 and a molecular weight of 242.18 g/mol. Its IUPAC name is 3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid
PubChem CID55230407
Molecular FormulaC10H8F2N2O3
Molecular Weight242.18 g/mol
Exact Mass242.05
IUPAC Name3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid
SMILESO=C(O)CCn1c(=O)[nH]c2cc(F)c(F)cc21
InChIInChI=1S/C10H8F2N2O3/c11-5-3-7-8(4-6(5)12)14(10(17)13-7)2-1-9(15)16/h3-4H,1-2H2,(H,13,17)(H,15,16)
InChIKeyHIAFYFZPJLMFGE-UHFFFAOYSA-N
XLogP1.08
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid?
The IUPAC name of 3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid (CID 55230407) is 3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid is O=C(O)CCn1c(=O)[nH]c2cc(F)c(F)cc21.
What is the InChIKey of 3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid?
The InChIKey is HIAFYFZPJLMFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O3/c11-5-3-7-8(4-6(5)12)14(10(17)13-7)2-1-9(15)16/h3-4H,1-2H2,(H,13,17)(H,15,16).
What are the key properties of 3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid?
3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid has a molecular weight of 242.18 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)propanoic acid is sourced from PubChem (CID 55230407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).