4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile

C11H10FN3O — CID 134444143

IUPAC4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile
SMILESCC(C)n1c(=O)[nH]c2ccc(C#N)c(F)c21
InChIInChI=1S/C11H10FN3O/c1-6(2)15-10-8(14-11(15)16)4-3-7(5-13)9(10)12/h3-4,6H,1-2H3,(H,14,16)
InChIKeyNPKRJKRJSOMGAI-UHFFFAOYSA-N
MW219.22 g/mol
LogP1.92
Rot. Bonds1

About 4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile

4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile (PubChem CID 134444143) has the molecular formula C11H10FN3O and a molecular weight of 219.22 g/mol. Its IUPAC name is 4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile
PubChem CID134444143
Molecular FormulaC11H10FN3O
Molecular Weight219.22 g/mol
Exact Mass219.08
IUPAC Name4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile
SMILESCC(C)n1c(=O)[nH]c2ccc(C#N)c(F)c21
InChIInChI=1S/C11H10FN3O/c1-6(2)15-10-8(14-11(15)16)4-3-7(5-13)9(10)12/h3-4,6H,1-2H3,(H,14,16)
InChIKeyNPKRJKRJSOMGAI-UHFFFAOYSA-N
XLogP1.92
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile (CID 134444143) is 4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile is CC(C)n1c(=O)[nH]c2ccc(C#N)c(F)c21.
What is the InChIKey of 4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile?
The InChIKey is NPKRJKRJSOMGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O/c1-6(2)15-10-8(14-11(15)16)4-3-7(5-13)9(10)12/h3-4,6H,1-2H3,(H,14,16).
What are the key properties of 4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile?
4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile has a molecular weight of 219.22 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-oxo-3-propan-2-yl-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 134444143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).