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

C6H4FN3O2 — CID 10877537

IUPAC2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile
SMILESN#CCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C6H4FN3O2/c7-4-3-10(2-1-8)6(12)9-5(4)11/h3H,2H2,(H,9,11,12)
InChIKeyVLRQZQFKVDTVNP-UHFFFAOYSA-N
MW169.11 g/mol
LogP-0.80
Rot. Bonds1

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

2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile (PubChem CID 10877537) has the molecular formula C6H4FN3O2 and a molecular weight of 169.11 g/mol. Its IUPAC name is 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile
PubChem CID10877537
Molecular FormulaC6H4FN3O2
Molecular Weight169.11 g/mol
Exact Mass169.03
IUPAC Name2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile
SMILESN#CCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C6H4FN3O2/c7-4-3-10(2-1-8)6(12)9-5(4)11/h3H,2H2,(H,9,11,12)
InChIKeyVLRQZQFKVDTVNP-UHFFFAOYSA-N
XLogP-0.80
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.11
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile?
The IUPAC name of 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile (CID 10877537) is 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile?
The canonical SMILES for 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile is N#CCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile?
The InChIKey is VLRQZQFKVDTVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4FN3O2/c7-4-3-10(2-1-8)6(12)9-5(4)11/h3H,2H2,(H,9,11,12).
What are the key properties of 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile?
2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile has a molecular weight of 169.11 g/mol, XLogP of -0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetonitrile is sourced from PubChem (CID 10877537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).