methyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate

C10H9FN2O3 — CID 174270985

IUPACmethyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c([nH]c(=O)n2C)c1F
InChIInChI=1S/C10H9FN2O3/c1-13-6-4-3-5(9(14)16-2)7(11)8(6)12-10(13)15/h3-4H,1-2H3,(H,12,15)
InChIKeyVYKGTBJFOUEQKW-UHFFFAOYSA-N
MW224.19 g/mol
LogP0.79
Rot. Bonds1

About methyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate

methyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate (PubChem CID 174270985) has the molecular formula C10H9FN2O3 and a molecular weight of 224.19 g/mol. Its IUPAC name is methyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate
PubChem CID174270985
Molecular FormulaC10H9FN2O3
Molecular Weight224.19 g/mol
Exact Mass224.06
IUPAC Namemethyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c([nH]c(=O)n2C)c1F
InChIInChI=1S/C10H9FN2O3/c1-13-6-4-3-5(9(14)16-2)7(11)8(6)12-10(13)15/h3-4H,1-2H3,(H,12,15)
InChIKeyVYKGTBJFOUEQKW-UHFFFAOYSA-N
XLogP0.79
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate (CID 174270985) is methyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2c([nH]c(=O)n2C)c1F.
What is the InChIKey of methyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate?
The InChIKey is VYKGTBJFOUEQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O3/c1-13-6-4-3-5(9(14)16-2)7(11)8(6)12-10(13)15/h3-4H,1-2H3,(H,12,15).
What are the key properties of methyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate?
methyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate has a molecular weight of 224.19 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 174270985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).