2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile

C12H8FN3O2 — CID 163349863

IUPAC2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile
SMILESN#CCn1ccn(-c2ccccc2F)c(=O)c1=O
InChIInChI=1S/C12H8FN3O2/c13-9-3-1-2-4-10(9)16-8-7-15(6-5-14)11(17)12(16)18/h1-4,7-8H,6H2
InChIKeySGAQBCBGDBWPII-UHFFFAOYSA-N
MW245.21 g/mol
LogP0.66
Rot. Bonds2

About 2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile

2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile (PubChem CID 163349863) has the molecular formula C12H8FN3O2 and a molecular weight of 245.21 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile
PubChem CID163349863
Molecular FormulaC12H8FN3O2
Molecular Weight245.21 g/mol
Exact Mass245.06
IUPAC Name2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile
SMILESN#CCn1ccn(-c2ccccc2F)c(=O)c1=O
InChIInChI=1S/C12H8FN3O2/c13-9-3-1-2-4-10(9)16-8-7-15(6-5-14)11(17)12(16)18/h1-4,7-8H,6H2
InChIKeySGAQBCBGDBWPII-UHFFFAOYSA-N
XLogP0.66
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile (CID 163349863) is 2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile is N#CCn1ccn(-c2ccccc2F)c(=O)c1=O.
What is the InChIKey of 2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
The InChIKey is SGAQBCBGDBWPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2/c13-9-3-1-2-4-10(9)16-8-7-15(6-5-14)11(17)12(16)18/h1-4,7-8H,6H2.
What are the key properties of 2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile has a molecular weight of 245.21 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)-2,3-dioxopyrazin-1-yl]acetonitrile is sourced from PubChem (CID 163349863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).