2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile

C11H8FN3O2 — CID 107909168

IUPAC2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CN1CC(=O)NC1=O
InChIInChI=1S/C11H8FN3O2/c12-9-2-1-7(4-13)8(3-9)5-15-6-10(16)14-11(15)17/h1-3H,5-6H2,(H,14,16,17)
InChIKeyPFVBEHOJIQYADZ-UHFFFAOYSA-N
MW233.20 g/mol
LogP0.75
Rot. Bonds2

About 2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile

2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 107909168) has the molecular formula C11H8FN3O2 and a molecular weight of 233.20 g/mol. Its IUPAC name is 2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID107909168
Molecular FormulaC11H8FN3O2
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC Name2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CN1CC(=O)NC1=O
InChIInChI=1S/C11H8FN3O2/c12-9-2-1-7(4-13)8(3-9)5-15-6-10(16)14-11(15)17/h1-3H,5-6H2,(H,14,16,17)
InChIKeyPFVBEHOJIQYADZ-UHFFFAOYSA-N
XLogP0.75
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,3-dimethyl-2-oxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107907299
4-fluoro-2-[(3-methyl-2-oxopiperazin-1-yl)methyl]benzonitrile
CID 107907297
2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902993
2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile
CID 114014242
2-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-4-fluorobenzonitrile
CID 103759953
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
CID 107903050
4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzonitrile
CID 103759921
4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102794953
4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114486009
2-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107907323
4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile
CID 107903076
2-[(5,5-diethyl-2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 107909174

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile (CID 107909168) is 2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CN1CC(=O)NC1=O.
What is the InChIKey of 2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is PFVBEHOJIQYADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O2/c12-9-2-1-7(4-13)8(3-9)5-15-6-10(16)14-11(15)17/h1-3H,5-6H2,(H,14,16,17).
What are the key properties of 2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile?
2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 233.20 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107909168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).