5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile

C11H14FN3O2 — CID 65257431

IUPAC5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C11H14FN3O2/c1-11(2,7-13)4-3-5-15-6-8(12)9(16)14-10(15)17/h6H,3-5H2,1-2H3,(H,14,16,17)
InChIKeySFMLMSSSTVMUSH-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.01
Rot. Bonds4

About 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile

5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (PubChem CID 65257431) has the molecular formula C11H14FN3O2 and a molecular weight of 239.25 g/mol. Its IUPAC name is 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
PubChem CID65257431
Molecular FormulaC11H14FN3O2
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C11H14FN3O2/c1-11(2,7-13)4-3-5-15-6-8(12)9(16)14-10(15)17/h6H,3-5H2,1-2H3,(H,14,16,17)
InChIKeySFMLMSSSTVMUSH-UHFFFAOYSA-N
XLogP1.01
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (CID 65257431) is 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The InChIKey is SFMLMSSSTVMUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2/c1-11(2,7-13)4-3-5-15-6-8(12)9(16)14-10(15)17/h6H,3-5H2,1-2H3,(H,14,16,17).
What are the key properties of 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile has a molecular weight of 239.25 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65257431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).