3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile

C13H12FN3O2 — CID 107119968

IUPAC3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCC1(C)C(=O)NC(=O)N1Cc1cccc(C#N)c1F
InChIInChI=1S/C13H12FN3O2/c1-13(2)11(18)16-12(19)17(13)7-9-5-3-4-8(6-15)10(9)14/h3-5H,7H2,1-2H3,(H,16,18,19)
InChIKeySWSQQPZXEUWFOI-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.53
Rot. Bonds2

About 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile

3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile (PubChem CID 107119968) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
PubChem CID107119968
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile
SMILESCC1(C)C(=O)NC(=O)N1Cc1cccc(C#N)c1F
InChIInChI=1S/C13H12FN3O2/c1-13(2)11(18)16-12(19)17(13)7-9-5-3-4-8(6-15)10(9)14/h3-5H,7H2,1-2H3,(H,16,18,19)
InChIKeySWSQQPZXEUWFOI-UHFFFAOYSA-N
XLogP1.53
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile (CID 107119968) is 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile is CC1(C)C(=O)NC(=O)N1Cc1cccc(C#N)c1F.
What is the InChIKey of 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is SWSQQPZXEUWFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-13(2)11(18)16-12(19)17(13)7-9-5-3-4-8(6-15)10(9)14/h3-5H,7H2,1-2H3,(H,16,18,19).
What are the key properties of 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile?
3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 261.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107119968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).